material

Ta2H

ID:

mp-632311

DOI:

10.17188/1279304

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in b lattice parameter during relaxation.
  3. Large change in c lattice parameter during relaxation.

Tags: Tantalum deuteride (2/1)

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
-0.159 eV

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

Energy Above Hull / Atom
0.043 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
15.31 g/cm3

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

Decomposes To
Ta2H
Band Gap
0.136 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
P4m2 [115]
Hall
P 4 2
Point Group
42m
Crystal System
tetragonal
We have not yet calculated a detailed bandstructure for this material
  • 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]
CdS (mp-672) <1 0 1> <1 1 1> 0.003 260.6
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.005 114.0
NdGaO3 (mp-3196) <1 0 1> <1 1 1> 0.009 160.3
C (mp-66) <1 0 0> <0 0 1> 0.011 102.6
TeO2 (mp-2125) <0 1 1> <0 0 1> 0.018 227.9
WS2 (mp-224) <1 0 1> <1 1 0> 0.028 230.8
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.030 114.0
Ga2O3 (mp-886) <1 1 0> <1 0 1> 0.033 146.7
Ag (mp-124) <1 1 0> <1 0 1> 0.033 48.9
AlN (mp-661) <1 1 1> <1 0 1> 0.036 114.1
MgO (mp-1265) <1 0 0> <0 0 1> 0.041 91.2
TiO2 (mp-390) <1 1 1> <0 0 1> 0.051 273.5
TiO2 (mp-390) <1 0 1> <1 1 0> 0.052 197.9
GaP (mp-2490) <1 1 1> <1 0 1> 0.059 260.9
GaTe (mp-542812) <1 0 0> <1 1 1> 0.062 180.4
LiGaO2 (mp-5854) <1 0 0> <1 1 1> 0.064 140.3
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.067 20.0
Si (mp-149) <1 1 1> <1 0 1> 0.067 260.9
Au (mp-81) <1 1 0> <1 0 1> 0.070 48.9
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.070 174.9
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.072 171.0
NaCl (mp-22862) <1 1 1> <1 0 0> 0.073 279.8
CeO2 (mp-20194) <1 1 1> <1 0 1> 0.073 260.9
BaTiO3 (mp-5986) <1 0 0> <1 1 1> 0.094 100.2
GaN (mp-804) <0 0 1> <1 1 1> 0.099 80.2
Cu (mp-30) <1 1 0> <1 0 1> 0.101 146.7
GaN (mp-804) <1 0 1> <1 0 0> 0.111 151.6
CaF2 (mp-2741) <1 1 1> <1 0 1> 0.114 260.9
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.123 330.5
CaF2 (mp-2741) <1 1 0> <1 0 1> 0.126 130.4
LaF3 (mp-905) <0 0 1> <1 1 1> 0.137 180.4
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.140 262.1
Te2W (mp-22693) <0 0 1> <1 1 0> 0.141 66.0
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.143 102.6
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.149 160.3
WS2 (mp-224) <0 0 1> <1 1 1> 0.150 80.2
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.151 80.2
LaAlO3 (mp-2920) <1 0 0> <0 0 1> 0.153 284.9
SiC (mp-7631) <1 0 1> <0 0 1> 0.158 330.5
Te2W (mp-22693) <0 1 1> <1 0 0> 0.163 58.3
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.169 186.5
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.176 174.9
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.176 151.6
SrTiO3 (mp-4651) <1 0 0> <1 0 1> 0.181 130.4
Fe2O3 (mp-24972) <1 1 1> <1 1 0> 0.190 247.3
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.192 104.9
C (mp-66) <1 1 1> <1 0 0> 0.199 174.9
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.200 91.2
GaP (mp-2490) <1 1 0> <1 0 1> 0.203 130.4
LaF3 (mp-905) <1 1 0> <1 0 1> 0.206 277.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
296 185 148 0 0 0
185 296 148 0 0 0
148 148 270 0 0 0
0 0 0 68 0 0
0 0 0 0 68 0
0 0 0 0 0 63
Compliance Tensor Sij (10-12Pa-1)
6.1 -2.9 -1.7 0 0 0
-2.9 6.1 -1.7 0 0 0
-1.7 -1.7 5.6 0 0 0
0 0 0 14.7 0 0
0 0 0 0 14.7 0
0 0 0 0 0 15.9
Shear Modulus GV
65 GPa
Bulk Modulus KV
203 GPa
Shear Modulus GR
65 GPa
Bulk Modulus KR
201 GPa
Shear Modulus GVRH
65 GPa
Bulk Modulus KVRH
202 GPa
Elastic Anisotropy
0.06
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Ta_pv H
Final Energy/Atom
-9.1414 eV
Corrected Energy
-27.4243 eV
-27.4243 eV = -27.4243 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 28022

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)