mp-50: Ta (cubic, Im-3m, 229)

material

Ta

ID:

mp-50

DOI:

10.17188/1208553

Electronic Structure
X-Ray Diffraction
Substrates
Surfaces
Grain Boundaries
Elasticity
Equations of State
Similar Structures
Calculation Summary
Provenance/Citation

Tags: High pressure experimental phase Tantalum Tantalum - bcc

Material Details

Final Magnetic Moment 0.001 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 0.000 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 16.39 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 Im3m [229]
Hall -I 4 2 3
Point Group m3m
Crystal System cubic

Electronic Structure

Topological data for ICSD ID 53793 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:

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%)

Substrates

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

substrate material	substrate orientation	film orientation	elastic energy [meV]	MCIA^† [Å²]
InSb (mp-20012)	<1 0 0>	<1 0 0>	0.000	44.0
InSb (mp-20012)	<1 1 0>	<1 1 0>	0.000	62.2
InSb (mp-20012)	<1 1 1>	<1 1 1>	0.000	76.2
ZnSe (mp-1190)	<1 1 0>	<1 1 0>	0.001	46.7
ZnSe (mp-1190)	<1 1 1>	<1 1 1>	0.001	57.2
MgF₂ (mp-1249)	<0 0 1>	<1 0 0>	0.002	22.0
CdTe (mp-406)	<1 0 0>	<1 0 0>	0.003	44.0
CdTe (mp-406)	<1 1 0>	<1 1 0>	0.003	62.2
CdTe (mp-406)	<1 1 1>	<1 1 1>	0.003	76.2
GaAs (mp-2534)	<1 1 0>	<1 1 0>	0.003	46.7
GaAs (mp-2534)	<1 1 1>	<1 1 1>	0.003	57.2
LaAlO₃ (mp-2920)	<0 0 1>	<1 1 1>	0.005	76.2
MoSe₂ (mp-1634)	<1 0 0>	<1 0 0>	0.009	154.0
MoSe₂ (mp-1634)	<1 0 1>	<1 0 0>	0.009	209.1
SiC (mp-8062)	<1 1 1>	<1 1 1>	0.019	133.4
ZrO₂ (mp-2858)	<0 0 1>	<1 0 0>	0.022	55.0
CaF₂ (mp-2741)	<1 0 0>	<1 0 0>	0.024	275.1
LiF (mp-1138)	<1 1 1>	<1 0 0>	0.033	231.1
LiAlO₂ (mp-3427)	<0 0 1>	<1 0 0>	0.038	55.0
TiO₂ (mp-390)	<1 0 1>	<1 1 0>	0.040	357.9
Ni (mp-23)	<1 0 0>	<1 0 0>	0.041	99.0
Ni (mp-23)	<1 1 0>	<1 1 0>	0.042	140.0
Ge (mp-32)	<1 1 0>	<1 1 0>	0.045	46.7
Ge (mp-32)	<1 1 1>	<1 1 1>	0.046	57.2
MgO (mp-1265)	<1 1 0>	<1 1 0>	0.048	280.1
WSe₂ (mp-1821)	<0 0 1>	<1 0 0>	0.054	77.0
MoSe₂ (mp-1634)	<0 0 1>	<1 0 0>	0.055	77.0
Te₂Mo (mp-602)	<0 0 1>	<1 1 1>	0.062	76.2
LaAlO₃ (mp-2920)	<1 1 0>	<1 1 0>	0.067	124.5
GaN (mp-804)	<0 0 1>	<1 1 1>	0.072	171.5
InP (mp-20351)	<1 0 0>	<1 0 0>	0.073	143.0
PbS (mp-21276)	<1 0 0>	<1 0 0>	0.073	143.0
InP (mp-20351)	<1 1 1>	<1 1 1>	0.074	247.8
PbS (mp-21276)	<1 1 1>	<1 1 1>	0.075	247.8
SiO₂ (mp-6930)	<1 1 1>	<1 0 0>	0.075	264.1
TiO₂ (mp-2657)	<1 1 1>	<1 0 0>	0.081	88.0
SiO₂ (mp-6930)	<1 0 1>	<1 1 0>	0.097	140.0
TeO₂ (mp-2125)	<1 0 0>	<1 1 0>	0.107	140.0
ZnO (mp-2133)	<1 0 0>	<1 0 0>	0.108	88.0
Al₂O₃ (mp-1143)	<1 0 1>	<1 1 0>	0.109	264.5
GaAs (mp-2534)	<1 0 0>	<1 1 0>	0.123	233.4
LiF (mp-1138)	<1 1 0>	<1 1 0>	0.130	46.7
ZrO₂ (mp-2858)	<0 1 0>	<1 1 0>	0.132	249.0
MgAl₂O₄ (mp-3536)	<1 1 0>	<1 1 0>	0.155	93.4
BN (mp-984)	<0 0 1>	<1 1 0>	0.160	108.9
MgF₂ (mp-1249)	<1 1 0>	<1 1 0>	0.162	62.2
MgF₂ (mp-1249)	<1 0 0>	<1 0 0>	0.163	44.0
Au (mp-81)	<1 0 0>	<1 0 0>	0.164	88.0
Al (mp-134)	<1 1 0>	<1 1 0>	0.166	46.7
GdScO₃ (mp-5690)	<1 0 0>	<1 1 0>	0.171	46.7

Up to 50 entries displayed.

^†minimal coincident interface area.

Surfaces

Reference for surface energies and properties:

Periodic Table of Wulff Shapes

Weighted surface energy γ

2.42 J/m² (0.15 eV/Å²)

Weighted work function Φ

4.26 eV

Shape factor η

5.03

Surface energy anisotropy α_γ

0.043

Miller Indices (hkl)	Surface Energy (J/m², eV/Å²)	Work Function (eV)	Area Fraction
(110)	2.34, 0.15	4.64	0.58
(100)	2.47, 0.15	3.71	0.12
(320)	2.48, 0.15	3.95	0.07
(210)	2.53, 0.16	4.04	0.01
(310)	2.54, 0.16	3.49	0.11
(331)	2.56, 0.16	4.21	0.00
(321)	2.60, 0.16	3.85	0.07
(221)	2.63, 0.16	4.06	0.00
(332)	2.65, 0.17	3.88	0.05
(211)	2.67, 0.17	3.92	0.00
(111)	2.70, 0.17	3.71	0.00
(311)	2.70, 0.17	3.50	0.00
(322)	2.71, 0.17	3.77	0.00

Grain Boundaries

Reference for grain boundary energies and properties:

Sigma, Σ	type	rotation axis	rotation angle	GB plane	Energy, 𝛾_GB (J/m²)	Work of Separation, W_sep (J/m²)
3	tilt	[110]	109.47	(112)	0.29	5.05
3	tilt	[111]	180.00	(110)	0.33	4.35
3	twist	[111]	60.00	(111)	1.53	3.87
5	tilt	[100]	36.87	(012)	1.41	3.64
5	tilt	[100]	53.13	(013)	1.44	3.65
5	twist	[100]	36.87	(100)	1.93	3.02
7	tilt	[111]	38.21	(132)	1.22	3.99
7	twist	[111]	38.21	(111)	1.56	3.84
9	twist	[110]	38.94	(110)	0.73	3.95
9	tilt	[110]	38.94	(221)	1.51	3.75

Elasticity

Reference for tensor and properties:

Visualize with ELATE

Stiffness Tensor Cij (GPa)
265	158	158	0	0	0
158	265	158	0	0	0
158	158	265	0	0	0
0	0	0	69	0	0
0	0	0	0	69	0
0	0	0	0	0	69

Compliance Tensor Sij (10^-12Pa^-1)
6.8	-2.5	-2.5	0	0	0
-2.5	6.8	-2.5	0	0	0
-2.5	-2.5	6.8	0	0	0
0	0	0	14.6	0	0
0	0	0	0	14.6	0
0	0	0	0	0	14.6

Shear Modulus G_V 63 GPa	Bulk Modulus K_V 194 GPa
Shear Modulus G_R 62 GPa	Bulk Modulus K_R 194 GPa
Shear Modulus G_VRH 62 GPa	Bulk Modulus K_VRH 194 GPa
Elastic Anisotropy 0.07	Poisson's Ratio 0.35

Equations of State

Reference:

Equation	E₀ (eV)	V₀ (Å³)	B	C
mie_gruneisen	-11.853	18.332	10.867	4.321
pack_evans_james	-11.852	18.332	1.205	2.778
vinet	-11.854	18.326	10.997	4.219
tait	-11.854	18.322	1.220	4.885
birch_euler	-11.853	18.331	1.363	-0.214
pourier_tarantola	-11.855	18.325	0.205	1.804
birch_lagrange	-11.864	18.333	0.751	5.553
murnaghan	-11.850	18.345	1.181	2.686

Equations reference

Similar Structures

Explanation of dissimilarity measure: Documentation.

material	E_hull	# of elements
HoTmZn₂ (mp-983126)	0.000	3
Pm₂PtAu (mp-982772)	0.000	3
Nd₂IrAu (mp-973606)	0.057	3
YbPrPd₂ (mp-981530)	0.011	3
YTmAl₂ (mp-980662)	0.016	3
TiFeCoSb (mp-998973)	0.186	4
TiAlFeCo (mp-998980)	0.000	4
TiFeCoGe (mp-1018012)	0.028	4
VFeCoSi (mp-1066609)	0.002	4
VFeCoSb (mp-1066862)	0.163	4
ErPd (mp-851)	0.000	2
YbRu (mp-567116)	0.209	2
PrIn (mp-20023)	0.000	2
ReC (mp-1009731)	1.115	2
ScCu (mp-1169)	0.000	2
Cu (mp-998890)	0.037	1
Kr (mp-974400)	0.002	1
H₂ (mp-632250)	0.000	1
Ge (mp-998883)	0.339	1
U (mp-108)	0.269	1

Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). E_hull: 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	Final Energy/Atom -11.8578 eV
Corrected Energy -11.8578 eV How do we arrive at this value? -11.8578 eV = -11.8578 eV (uncorrected energy) Definitions of corrections

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation

ICSD IDs

183414
76014
652902
652903
426978
53793
652900
76152
76417
151407
167903

Submitted by

Materials Project

User remarks:

Tantalum - bcc

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)

material

Ta

ID:

mp-50

DOI:

10.17188/1208553

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

Crossing Type

Band Structure and Density of States

X-Ray Diffraction

Substrates

Surfaces

Weighted surface energy γ

Weighted work function Φ

Shape factor η

Surface energy anisotropy αγ

Grain Boundaries

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

Equations of State

Similar Structures

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:

Surface energy anisotropy α_γ

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