material

TiH2
ID:

mp-24161
DOI:

10.17188/1199952

Tags: High pressure experimental phase Titanium hydride (1/2) - HT Titanium deuteride (1/2) Titanium hydride (1/2) Titanium hydride (1/2) - f

Material Details

Final Magnetic Moment
0.089 μB

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
-0.584 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
3.83 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

Electronic Structure

Topological data for ICSD ID 56182 from Topological Materials Database
Topological Classification
TI*
Subclassification
SEBR†
* Topological insulator
† Split Elementary Band Representations

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:
  • 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:
Visualize with ELATE
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiZnN (mp-7575) 0.0000 0.000 3
TiCoSn (mp-20453) 0.0000 0.693 3
TmNiSb (mp-4025) 0.0000 0.000 3
HoNiSb (mp-4174) 0.0000 0.000 3
LiAlSi (mp-3161) 0.0000 0.000 3
NbH2 (mp-24154) 0.0000 0.000 2
Ga2Au (mp-2776) 0.0000 0.000 2
GdH2 (mp-24092) 0.0000 0.000 2
Si2Ni (mp-2291) 0.0000 0.000 2
LuH2 (mp-24288) 0.0000 0.000 2
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: Ti_pv H
Final Energy/Atom
-5.3752 eV
Corrected Energy
-16.1256 eV
-16.1256 eV = -16.1256 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 638505
  • 169601
  • 168833
  • 56183
  • 166235
  • 658062
  • 638499
  • 96297
  • 168329
  • 169602
  • 57146
  • 160925
  • 164602
  • 56182
Submitted by
User remarks:
  • Titanium hydride (1/2)

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)