material

TiH

ID:

mp-690760

DOI:

10.17188/1284571


Tags: Titanium hydride (1/1)

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
-0.437 eV

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

Energy Above Hull / Atom
0.001 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
4.06 g/cm3

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

Decomposes To
Ti + 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
P42/mmc [131]
Hall
-P 4c 2
Point Group
4/mmm
Crystal System
tetragonal

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Au (mp-81) <1 0 0> <0 0 1> 0.002 17.4
DyScO3 (mp-31120) <0 1 1> <1 0 1> 0.003 161.0
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.003 217.0
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.004 43.4
Ag (mp-124) <1 0 0> <0 0 1> 0.004 17.4
SiC (mp-7631) <1 0 1> <1 1 0> 0.007 95.8
GaTe (mp-542812) <1 0 -1> <1 1 0> 0.013 76.7
GaTe (mp-542812) <1 0 1> <1 1 1> 0.013 294.6
Ni (mp-23) <1 1 1> <0 0 1> 0.015 191.0
GaN (mp-804) <1 0 0> <1 1 1> 0.016 84.2
TbScO3 (mp-31119) <0 1 1> <1 0 1> 0.016 161.0
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.017 54.2
TePb (mp-19717) <1 0 0> <0 0 1> 0.020 43.4
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.022 251.8
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.024 112.9
AlN (mp-661) <1 0 0> <1 1 1> 0.025 63.1
PbSe (mp-2201) <1 0 0> <0 0 1> 0.025 78.1
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.027 138.9
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.028 182.3
NdGaO3 (mp-3196) <0 1 0> <1 0 1> 0.029 128.8
Ge (mp-32) <1 1 1> <0 0 1> 0.030 173.6
SiC (mp-7631) <1 0 0> <1 1 1> 0.032 189.4
LaF3 (mp-905) <0 0 1> <1 1 1> 0.032 315.6
BN (mp-984) <1 1 0> <1 1 1> 0.037 168.3
Cu (mp-30) <1 1 0> <0 0 1> 0.037 130.2
GaTe (mp-542812) <1 0 0> <1 1 0> 0.038 134.2
Cu (mp-30) <1 1 1> <0 0 1> 0.039 182.3
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.039 156.3
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.041 298.2
GaSe (mp-1943) <1 0 0> <1 1 1> 0.042 273.6
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.042 112.9
TiO2 (mp-390) <1 0 0> <0 0 1> 0.043 147.6
CdS (mp-672) <1 0 0> <1 1 0> 0.043 57.5
GaSb (mp-1156) <1 0 0> <0 0 1> 0.044 78.1
ZrO2 (mp-2858) <1 1 -1> <1 1 0> 0.044 230.0
Fe2O3 (mp-24972) <1 1 0> <1 0 0> 0.045 122.0
C (mp-48) <1 0 0> <1 0 0> 0.045 135.5
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.046 311.7
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.048 78.1
GaTe (mp-542812) <0 1 0> <1 0 0> 0.050 189.8
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.050 251.8
Te2W (mp-22693) <0 1 1> <0 0 1> 0.052 173.6
BaTiO3 (mp-5986) <1 0 0> <1 1 1> 0.053 84.2
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.054 251.8
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.054 78.1
AlN (mp-661) <0 0 1> <1 0 0> 0.055 162.6
SiC (mp-11714) <1 0 0> <0 0 1> 0.056 217.0
GaP (mp-2490) <1 1 0> <1 0 1> 0.057 128.8
LaAlO3 (mp-2920) <1 0 1> <1 0 1> 0.059 305.8
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.059 243.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
212 70 93 0 0 0
70 212 93 0 0 0
93 93 225 0 0 0
0 0 0 57 0 0
0 0 0 0 57 0
0 0 0 0 0 4
Compliance Tensor Sij (10-12Pa-1)
5.9 -1.1 -2 0 0 0
-1.1 5.9 -2 0 0 0
-2 -2 6.1 0 0 0
0 0 0 17.6 0 0
0 0 0 0 17.6 0
0 0 0 0 0 262.4
Shear Modulus GV
50 GPa
Bulk Modulus KV
129 GPa
Shear Modulus GR
15 GPa
Bulk Modulus KR
128 GPa
Shear Modulus GVRH
32 GPa
Bulk Modulus KVRH
128 GPa
Elastic Anisotropy
11.34
Poisson's Ratio
0.38

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
18
U Values
--
Pseudopotentials
VASP PAW: Ti_pv H
Final Energy/Atom
-6.0063 eV
Corrected Energy
-48.0504 eV
-48.0504 eV = -48.0504 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 56181
  • 168325

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)