material

Ta
ID:

mp-50
DOI:

10.17188/1208553

Tags: High pressure experimental phase Tantalum Tantalum - bcc

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
Non-magnetic
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

Band Structure

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

sign indicates spin ↑ ↓

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%)

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 αγ
0.043
Miller Indices
(hkl) 		Surface Energy
(J/m2, eV/Å2) 		Work Function
(eV) 		Area Fraction Slab
(CIF)
(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

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 GV
63 GPa
Bulk Modulus KV
194 GPa
Shear Modulus GR
62 GPa
Bulk Modulus KR
194 GPa
Shear Modulus GVRH
62 GPa
Bulk Modulus KVRH
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 beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
HoTmZn2 (mp-983126) 0.0000 0.000 3
Pm2PtAu (mp-982772) 0.0000 0.000 3
Nd2IrAu (mp-973606) 0.0000 0.060 3
YbPrPd2 (mp-981530) 0.0000 0.015 3
YTmAl2 (mp-980662) 0.0000 0.021 3
TiFeCoSb (mp-998973) 0.0000 0.198 4
TiAlFeCo (mp-998980) 0.0000 0.000 4
TiFeCoGe (mp-1018012) 0.0000 0.026 4
VFeCoSi (mp-1066609) 0.0000 0.011 4
VFeCoSb (mp-1066862) 0.0000 0.178 4
ErPd (mp-851) 0.0000 0.000 2
YbRu (mp-567116) 0.0000 0.206 2
PrIn (mp-20023) 0.0000 0.000 2
ReC (mp-1009731) 0.0000 1.131 2
ScCu (mp-1169) 0.0000 0.000 2
Cu (mp-998890) 0.0000 0.035 1
Kr (mp-974400) 0.0000 0.002 1
H2 (mp-632250) 0.0000 0.000 1
Ge (mp-998883) 0.0000 0.346 1
U (mp-108) 0.0000 0.280 1
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
Final Energy/Atom
-11.8555 eV
Corrected Energy
-11.8555 eV
-11.8555 eV = -11.8555 eV (uncorrected energy)

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
User remarks:
  • High pressure experimental phase
  • 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)