material

Ta2H
ID:

mp-24082
DOI:

10.17188/1199898

Tags: Ditantalum hydride Tantalum hydride (2/1) Ditantalum deuteride

Material Details

Final Magnetic Moment
0.000 μB

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
-0.198 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 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
15.33 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.000 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
C222 [21]
Hall
C 2 2
Point Group
222
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 5456 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD†
Crossing Type
Point
* Semimetal
† Enforced Semimetal with Fermi point Degeneracy

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:
  • Cu
  • Ag
  • Mo
  • Fe

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

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
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) <1 0 1> <0 1 1> 0.007 232.6
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.011 114.4
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.014 228.7
ZnO (mp-2133) <1 1 0> <0 1 0> 0.034 181.6
Mg (mp-153) <1 0 1> <1 0 1> 0.043 56.3
C (mp-66) <1 0 0> <1 0 0> 0.053 114.4
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.056 114.4
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.063 228.7
Te2W (mp-22693) <1 0 0> <1 0 1> 0.064 196.9
KCl (mp-23193) <1 0 0> <1 0 0> 0.066 205.9
WS2 (mp-224) <1 0 1> <0 0 1> 0.068 229.3
Au (mp-81) <1 1 0> <0 1 0> 0.072 49.5
TbScO3 (mp-31119) <0 1 1> <1 1 1> 0.096 163.1
InP (mp-20351) <1 0 0> <1 0 1> 0.098 140.7
CdS (mp-672) <1 0 1> <1 0 1> 0.102 196.9
TePb (mp-19717) <1 1 0> <0 1 0> 0.104 181.6
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.108 114.4
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.110 229.3
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.111 160.1
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.118 245.6
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.118 114.6
WS2 (mp-224) <0 0 1> <0 0 1> 0.118 114.6
ZrO2 (mp-2858) <1 0 1> <0 1 1> 0.119 255.8
MgO (mp-1265) <1 0 0> <1 0 0> 0.120 91.5
LaF3 (mp-905) <1 1 0> <0 1 0> 0.129 280.7
CaF2 (mp-2741) <1 1 0> <1 1 1> 0.132 130.5
Mg (mp-153) <0 0 1> <0 0 1> 0.134 114.6
GdScO3 (mp-5690) <0 1 1> <1 1 1> 0.139 163.1
NaCl (mp-22862) <1 1 1> <0 1 1> 0.139 279.1
NdGaO3 (mp-3196) <1 0 0> <1 1 1> 0.141 130.5
Cu (mp-30) <1 1 0> <0 0 1> 0.143 147.4
AlN (mp-661) <1 1 1> <1 0 0> 0.144 114.4
Ag (mp-124) <1 1 0> <0 1 0> 0.146 49.5
TiO2 (mp-390) <1 0 1> <0 0 1> 0.149 196.5
LiNbO3 (mp-3731) <1 0 0> <0 0 1> 0.149 147.4
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.152 205.9
SrTiO3 (mp-4651) <1 0 0> <1 1 1> 0.154 130.5
Ga2O3 (mp-886) <1 1 0> <0 1 0> 0.161 148.6
LiGaO2 (mp-5854) <0 1 0> <1 0 1> 0.178 196.9
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.182 205.9
Au (mp-81) <1 1 1> <0 0 1> 0.188 212.9
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.189 205.9
TiO2 (mp-390) <0 0 1> <1 0 0> 0.200 114.4
SiO2 (mp-6930) <1 1 0> <1 0 1> 0.207 337.6
DyScO3 (mp-31120) <0 1 1> <1 1 1> 0.210 163.1
Mg (mp-153) <1 0 0> <1 0 0> 0.212 183.0
GaP (mp-2490) <1 1 0> <1 1 1> 0.213 130.5
CdS (mp-672) <1 1 1> <1 0 0> 0.214 205.9
InP (mp-20351) <1 1 0> <0 1 0> 0.222 49.5
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.226 140.7
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
316 167 156 0 0 0
167 326 147 0 0 0
156 147 258 0 0 0
0 0 0 76 0 0
0 0 0 0 79 0
0 0 0 0 0 41
Compliance Tensor Sij (10-12Pa-1)
5.1 -1.6 -2.1 0 0 0
-1.6 4.7 -1.7 0 0 0
-2.1 -1.7 6.1 0 0 0
0 0 0 13.2 0 0
0 0 0 0 12.6 0
0 0 0 0 0 24.1
Shear Modulus GV
68 GPa
Bulk Modulus KV
204 GPa
Shear Modulus GR
64 GPa
Bulk Modulus KR
201 GPa
Shear Modulus GVRH
66 GPa
Bulk Modulus KVRH
202 GPa
Elastic Anisotropy
0.34
Poisson's Ratio
0.35

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
BPS4 (mp-27724) 0.6834 0.000 3
Rb2MgO2 (mp-756372) 0.6697 0.005 3
KMnO2 (mp-25544) 0.6452 0.658 3
KFeO2 (mp-765271) 0.7075 0.000 3
GaPS4 (mp-30979) 0.6559 0.000 3
SiO2 (mp-7905) 0.6191 0.417 2
GeSe2 (mp-540625) 0.6622 0.021 2
BiS2 (mvc-7058) 0.6204 0.440 2
GeS2 (mp-1071032) 0.6520 0.052 2
CeSe2 (mp-1080248) 0.6007 0.503 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ta_pv H
Final Energy/Atom
-9.1836 eV
Corrected Energy
-27.5507 eV
-27.5507 eV = -27.5507 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 5456
  • 41774
  • 61486
Submitted by
User remarks:
  • Ditantalum hydride

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)