material

Ta2H

ID:

mp-24082

DOI:

10.17188/1199898


Tags: 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
Unknown
Formation Energy / Atom
-0.202 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
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]
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:
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 4.6 -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 24.4
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
203 GPa
Elastic Anisotropy
0.36
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
90
U Values
--
Pseudopotentials
VASP PAW: H Ta_pv
Final Energy/Atom
-9.1841 eV
Corrected Energy
-27.5523 eV
-27.5523 eV = -27.5523 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 61486
  • 41774
Submitted by
User remarks:
  • origin unknown

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)