mp-10390: Ta2O5 (monoclinic, C2/c, 15)

material

Ta₂O₅

ID:

mp-10390

DOI:

10.17188/1187085

Electronic Structure
X-Ray Diffraction
X-Ray Absorption
Substrates
Elasticity
Dielectric Properties
Similar Structures
Synthesis Descriptions
Calculation Summary
Provenance/Citation

Tags: Ditantalum pentaoxide - B Ditantalum pentaoxide

Material Details

Final Magnetic Moment 0.000 μ_B Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering NM
Formation Energy / Atom -3.338 eV Calculated formation energy from the elements normalized to per atom in the unit cell.
Energy Above Hull / Atom 0.014 eV The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.
Density 8.43 g/cm³ The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)
Decomposes To Ta₂O₅
Band Gap 3.101 eV In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin C2/c [15]
Hall -C 2yc
Point Group 2/m
Crystal System monoclinic

Electronic Structure

Topological data for ICSD ID 280396 from Topological Materials Database

Topological Classification

trivial*

Subclassification

LCEBR^†

* trivial insulator or metal

^† Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

Select radiation source:

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

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FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:

substrate material	substrate orientation	film orientation	elastic energy [meV]	MCIA^† [Å²]
TeO₂ (mp-2125)	<0 1 1>	<1 0 0>	0.000	303.6
ZnO (mp-2133)	<1 0 1>	<0 0 1>	0.001	297.1
TeO₂ (mp-2125)	<0 1 0>	<1 0 0>	0.008	138.0
Al (mp-134)	<1 1 1>	<1 0 -1>	0.011	254.1
KTaO₃ (mp-3614)	<1 1 1>	<1 0 -1>	0.017	254.1
C (mp-48)	<0 0 1>	<1 0 -1>	0.021	63.5
SrTiO₃ (mp-4651)	<1 0 0>	<1 0 0>	0.021	220.8
ZnO (mp-2133)	<0 0 1>	<1 0 -1>	0.023	254.1
Mg (mp-153)	<1 0 0>	<1 1 -1>	0.032	284.9
ZrO₂ (mp-2858)	<1 1 1>	<0 1 1>	0.034	102.5
YAlO₃ (mp-3792)	<1 1 0>	<0 0 1>	0.046	222.8
Ni (mp-23)	<1 1 0>	<1 0 0>	0.050	138.0
AlN (mp-661)	<0 0 1>	<1 0 0>	0.065	110.4
Ag (mp-124)	<1 1 1>	<1 0 0>	0.072	358.8
NdGaO₃ (mp-3196)	<1 0 0>	<1 0 0>	0.078	220.8
Cu (mp-30)	<1 0 0>	<0 0 1>	0.085	222.8
C (mp-48)	<1 0 0>	<1 0 -1>	0.085	190.6
PbS (mp-21276)	<1 1 1>	<1 0 0>	0.086	248.4
ZnO (mp-2133)	<1 1 1>	<1 0 0>	0.087	220.8
Ni (mp-23)	<1 0 0>	<0 0 1>	0.094	74.3
ZrO₂ (mp-2858)	<1 1 -1>	<1 0 0>	0.100	138.0
SiC (mp-11714)	<1 0 1>	<1 0 0>	0.103	193.2
LiGaO₂ (mp-5854)	<1 1 0>	<1 0 -1>	0.106	190.6
Au (mp-81)	<1 1 1>	<1 0 0>	0.110	358.8
InP (mp-20351)	<1 1 1>	<1 0 0>	0.121	248.4
WSe₂ (mp-1821)	<1 0 0>	<0 0 1>	0.124	148.6
CdS (mp-672)	<1 0 0>	<1 1 0>	0.126	227.4
C (mp-48)	<1 0 1>	<1 0 0>	0.127	303.6
NdGaO₃ (mp-3196)	<0 0 1>	<1 1 0>	0.127	151.6
MgF₂ (mp-1249)	<0 0 1>	<0 0 1>	0.130	222.8
Cu (mp-30)	<1 1 1>	<1 0 0>	0.137	358.8
InSb (mp-20012)	<1 0 0>	<0 0 1>	0.146	222.8
TiO₂ (mp-2657)	<1 0 0>	<0 1 1>	0.147	205.0
LiTaO₃ (mp-3666)	<1 0 1>	<1 1 1>	0.147	232.4
LiTaO₃ (mp-3666)	<1 0 0>	<1 0 0>	0.149	220.8
Ag (mp-124)	<1 0 0>	<0 0 1>	0.149	222.8
LiTaO₃ (mp-3666)	<0 0 1>	<1 1 0>	0.149	303.2
GdScO₃ (mp-5690)	<0 1 1>	<1 0 0>	0.149	55.2
CdTe (mp-406)	<1 0 0>	<0 0 1>	0.160	222.8
LiNbO₃ (mp-3731)	<1 0 0>	<1 0 0>	0.162	220.8
LiF (mp-1138)	<1 1 0>	<1 0 0>	0.177	358.8
BaTiO₃ (mp-5986)	<0 0 1>	<1 0 0>	0.177	193.2
SiO₂ (mp-6930)	<1 1 0>	<1 0 0>	0.179	193.2
GaN (mp-804)	<1 1 1>	<0 1 0>	0.183	211.8
LiNbO₃ (mp-3731)	<1 0 1>	<1 1 1>	0.186	232.4
NaCl (mp-22862)	<1 0 0>	<1 0 0>	0.203	193.2
Mg (mp-153)	<0 0 1>	<1 0 0>	0.208	193.2
SiC (mp-11714)	<1 0 0>	<1 0 0>	0.210	248.4
MoS₂ (mp-1434)	<0 0 1>	<1 0 0>	0.216	193.2
WS₂ (mp-224)	<0 0 1>	<1 0 0>	0.216	193.2

Up to 50 entries displayed.

^†minimal coincident interface area.

Elasticity

Reference for tensor and properties:

Visualize with ELATE

Stiffness Tensor Cij (GPa)
272	77	86	0	-39	0
77	208	98	0	-22	0
86	98	228	0	-25	0
0	0	0	120	0	-7
-39	-22	-25	0	55	0
0	0	0	-7	0	55

Compliance Tensor Sij (10^-12Pa^-1)
4.6	-0.9	-1.1	0	2.4	0
-0.9	6.3	-2.3	0	0.9	0
-1.1	-2.3	5.9	0	0.9	0
0	0	0	8.4	0	1
2.4	0.9	0.9	0	20.5	0
0	0	0	1	0	18.5

Shear Modulus G_V 76 GPa	Bulk Modulus K_V 137 GPa
Shear Modulus G_R 66 GPa	Bulk Modulus K_R 121 GPa
Shear Modulus G_VRH 71 GPa	Bulk Modulus K_VRH 129 GPa
Elastic Anisotropy 0.85	Poisson's Ratio 0.27

Dielectric Properties

Reference for tensor and properties: Methodology

Dielectric Tensor ε_ij^∞ (electronic contribution)
5.54	-0.00	-0.49
-0.00	5.42	0.00
-0.49	0.00	5.92

Dielectric Tensor ε_ij (total)
31.85	-0.00	-13.67
-0.00	29.91	0.00
-13.67	0.00	39.50

Polycrystalline dielectric constant ε_poly^∞
(electronic contribution)

5.63

Polycrystalline dielectric constant ε_poly
(total)

33.75

Refractive Index n

2.37

Potentially ferroelectric?

Unknown

Similar Structures

Explanation of dissimilarity measure: Documentation.

material	dissimilarity	E_hull	# of elements
Nb₄VO₁₂ (mp-767656)	0.4429	0.051	3
Nb₂O₃F₂ (mp-753532)	0.4500	0.024	3
V₂OF₄ (mp-764356)	0.2969	0.188	3
NbAsO₄ (mp-770219)	0.4560	0.038	3
Ta₂SnO₆ (mp-556489)	0.4339	0.000	3
AlCu(WO₄)₂ (mvc-585)	0.5067	0.131	4
AlAg(WO₄)₂ (mvc-591)	0.4745	0.186	4
AlNi(WO₄)₂ (mvc-613)	0.5069	0.231	4
LiV₄O₅F₇ (mp-849984)	0.5322	0.040	4
LiV₄O₅F₇ (mp-782707)	0.5424	0.094	4
Nb₂O₅ (mp-604)	0.3306	0.017	2
V₂O₅ (mp-542844)	0.4775	0.061	2
Bi₃O₇ (mvc-9064)	0.6203	0.141	2
Sb₂O₅ (mp-1705)	0.5675	0.000	2
Sb₃O₇ (mvc-9074)	0.6143	0.112	2
RbNiW(OF)₃ (mp-694996)	0.6728	0.079	5
TiNbTl(O₂F)₂ (mp-677378)	0.6457	0.039	5
TiTlWO₅F (mp-690560)	0.6613	0.000	5
LiSbTe₂WO₁₂ (mp-769943)	0.6936	0.039	5
LiVTe(WO₆)₂ (mp-765616)	0.6807	0.048	5

Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). E_hull: energy above hull per atom [eV].

Synthesis Descriptions

10.1002/cnma.201600033

Herein, we demonstrate the preparation of crystalline and mesoporous Ta2O5 and NaTaO3 through nanocasting by using activated carbon (AC) as a hard template. The samples are referred to as AC-Ta2O5 and [...]

10.1016/j.apsusc.2013.08.115

TiO2, Ta2O5 films closing to the stoichiometric ratios were prepared by DIBS. [...]

Explore more synthesis descriptions for materials of composition Ta2O5.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type GGA	Energy Cutoff 520 eV
# of K-points None	U Values --
Pseudopotentials VASP PAW: Ta_pv O	Final Energy/Atom -9.7585 eV
Corrected Energy -143.6419 eV How do we arrive at this value? -143.6419 eV = -136.6190 eV (uncorrected energy) - 7.0229 eV (MP Anion Correction) Definitions of corrections

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation

ICSD IDs

280396
188462
188463

Submitted by

Materials Project

User remarks:

Ditantalum pentaoxide - B

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)

Stiffness Tensor Cij (GPa)
272	77	86	0	-39	0
77	208	98	0	-22	0
86	98	228	0	-25	0
0	0	0	120	0	-7
-39	-22	-25	0	55	0
0	0	0	-7	0	55

Stiffness Tensor Cij (GPa)
272	77	86	0	-39	0
77	208	98	0	-22	0
86	98	228	0	-25	0
0	0	0	120	0	-7
-39	-22	-25	0	55	0
0	0	0	-7	0	55

material

Ta2O5

ID:

mp-10390

DOI:

10.17188/1187085

BibTeX Citation

Material Details

Final Magnetic Moment

Magnetic Ordering

Formation Energy / Atom

Energy Above Hull / Atom

Density

Decomposes To

Band Gap

Space Group

Hermann Mauguin

Hall

Point Group

Crystal System

Electronic Structure

Topological Classification

Subclassification

Band Structure and Density of States

X-Ray Diffraction

X-Ray Absorption Spectra

Substrates

Elasticity

Stiffness Tensor Cij (GPa)

Compliance Tensor Sij (10-12Pa-1)

Shear Modulus GV

Bulk Modulus KV

Shear Modulus GR

Bulk Modulus KR

Shear Modulus GVRH

Bulk Modulus KVRH

Elastic Anisotropy

Poisson's Ratio

Dielectric Properties

Dielectric Tensor εij∞ (electronic contribution)

Dielectric Tensor εij (total)

Polycrystalline dielectric constant εpoly∞ (electronic contribution)

Polycrystalline dielectric constant εpoly (total)

Refractive Index n

Potentially ferroelectric?

Similar Structures

Synthesis Descriptions

Calculation Summary

Elasticity

Structure Optimization

Run Type

Energy Cutoff

# of K-points

U Values

Pseudopotentials

Final Energy/Atom

Corrected Energy

Energy Corrections

MPRelaxSet Potcar Correction

MP Gas Correction

MP Anion Correction

MP Advanced Correction

Detailed input parameters and outputs for all calculations

JSON History

BibTex Citation

ICSD IDs

Submitted by

User remarks:

Ta₂O₅

Compliance Tensor Sij (10^-12Pa^-1)

Shear Modulus G_V

Bulk Modulus K_V

Shear Modulus G_R

Bulk Modulus K_R

Shear Modulus G_VRH

Bulk Modulus K_VRH

Dielectric Tensor ε_ij^∞ (electronic contribution)

Dielectric Tensor ε_ij (total)

Polycrystalline dielectric constant ε_poly^∞
(electronic contribution)

Polycrystalline dielectric constant ε_poly
(total)

Stiffness Tensor Cij (GPa)
272	77	86	0	-39	0
77	208	98	0	-22	0
86	98	228	0	-25	0
0	0	0	120	0	-7
-39	-22	-25	0	55	0
0	0	0	-7	0	55