material

TiH2

ID:

mp-24161

DOI:

10.17188/1199952


Tags: Titanium(II) hydride - FCC Titanium hydride (1/2) Titanium hydride (1/2) - HT Titanium hydride (1/2) - f Titanium deuteride (1/2)

Material Details

Final Magnetic Moment
-0.020 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
-0.583 eV

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

Energy Above Hull / Atom
0.002 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
3.82 g/cm3

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

Decomposes To
TiH2
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
Fm3m [225]
Hall
-F 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 ↑ ↓

  • 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]
SiO2 (mp-6930) <1 1 1> <1 0 0> -0.125 156.7
LiTaO3 (mp-3666) <0 0 1> <1 0 0> -0.114 117.5
ZnO (mp-2133) <0 0 1> <1 0 0> -0.107 195.9
BN (mp-984) <0 0 1> <1 0 0> -0.106 97.9
LiNbO3 (mp-3731) <0 0 1> <1 0 0> -0.106 117.5
SiO2 (mp-6930) <1 1 0> <1 1 0> -0.077 332.4
YAlO3 (mp-3792) <1 1 1> <1 1 0> -0.063 249.3
InAs (mp-20305) <1 1 1> <1 0 0> -0.056 195.9
MoS2 (mp-1434) <1 1 0> <1 1 1> -0.055 237.5
SrTiO3 (mp-4651) <1 1 0> <1 1 0> -0.053 249.3
AlN (mp-661) <1 1 1> <1 0 0> -0.047 254.6
ZnTe (mp-2176) <1 1 1> <1 0 0> -0.046 195.9
TiO2 (mp-390) <1 0 0> <1 0 0> -0.045 293.8
Ni (mp-23) <1 1 0> <1 0 0> -0.043 156.7
LiAlO2 (mp-3427) <1 0 0> <1 1 0> -0.038 166.2
Te2W (mp-22693) <0 0 1> <1 1 0> -0.036 110.8
BN (mp-984) <1 1 1> <1 0 0> -0.028 137.1
C (mp-66) <1 1 1> <1 1 0> -0.025 110.8
CaCO3 (mp-3953) <0 0 1> <1 1 0> -0.025 110.8
BaTiO3 (mp-5986) <1 0 1> <1 0 0> -0.025 372.1
KP(HO2)2 (mp-23959) <1 0 1> <1 1 1> -0.022 135.7
YVO4 (mp-19133) <1 1 0> <1 1 0> -0.021 193.9
Al2O3 (mp-1143) <1 0 0> <1 1 0> -0.020 249.3
MgF2 (mp-1249) <1 1 1> <1 1 1> -0.019 271.4
MoS2 (mp-1434) <1 0 0> <1 0 0> -0.014 137.1
C (mp-48) <0 0 1> <1 0 0> -0.014 195.9
LiAlO2 (mp-3427) <1 0 1> <1 0 0> -0.013 215.4
C (mp-48) <1 1 0> <1 1 0> -0.013 166.2
C (mp-48) <1 0 0> <1 1 0> -0.010 249.3
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> -0.008 137.1
ZnO (mp-2133) <1 1 1> <1 1 0> -0.004 221.6
TbScO3 (mp-31119) <1 1 0> <1 0 0> -0.001 254.6
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.000 176.3
AlN (mp-661) <0 0 1> <1 1 1> 0.000 33.9
Au (mp-81) <1 0 0> <1 0 0> 0.000 156.7
Au (mp-81) <1 1 0> <1 1 0> 0.000 221.6
InSb (mp-20012) <1 0 0> <1 0 0> 0.001 176.3
InSb (mp-20012) <1 1 0> <1 1 0> 0.001 249.3
WS2 (mp-224) <1 1 1> <1 1 1> 0.001 237.5
Cu (mp-30) <1 1 0> <1 1 0> 0.001 55.4
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.002 304.7
ZrO2 (mp-2858) <0 1 1> <1 1 0> 0.002 277.0
CdTe (mp-406) <1 0 0> <1 0 0> 0.002 176.3
CdTe (mp-406) <1 1 0> <1 1 0> 0.002 249.3
YAlO3 (mp-3792) <0 0 1> <1 1 1> 0.003 169.6
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.003 97.9
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.003 101.8
PbS (mp-21276) <1 1 0> <1 1 0> 0.004 304.7
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.006 193.9
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.006 193.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
97 162 162 0 0 0
162 97 162 0 0 0
162 162 97 0 0 0
0 0 0 -6 0 0
0 0 0 0 -6 0
0 0 0 0 0 -6
Compliance Tensor Sij (10-12Pa-1)
-9.4 5.9 5.9 0 0 0
5.9 -9.4 5.9 0 0 0
5.9 5.9 -9.4 0 0 0
0 0 0 -179.1 0 0
0 0 0 0 -179.1 0
0 0 0 0 0 -179.1
Shear Modulus GV
-16 GPa
Bulk Modulus KV
141 GPa
Shear Modulus GR
-8 GPa
Bulk Modulus KR
141 GPa
Shear Modulus GVRH
-12 GPa
Bulk Modulus KVRH
141 GPa
Elastic Anisotropy
4.86
Poisson's Ratio
0.55

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: H Ti_pv
Final Energy/Atom
-5.3754 eV
Corrected Energy
-16.1263 eV
-16.1263 eV = -16.1263 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 168329
  • 168833
  • 169602
  • 638499
  • 638505
  • 169601
  • 96297
  • 658062
  • 160925
  • 56182
  • 56183
  • 57146
  • 166235
  • 164602
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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)