material

TiH2

ID:

mp-24726

DOI:

10.17188/1200210


Tags: Titanium hydride (1/2) High pressure experimental phase

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
-0.585 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
3.84 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
GaAs (mp-2534) <1 0 0> <0 0 1> 0.000 132.3
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.001 172.2
PbS (mp-21276) <1 1 0> <1 1 0> 0.001 153.1
MoS2 (mp-1434) <1 0 1> <0 0 1> 0.001 274.7
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.001 81.4
PbS (mp-21276) <1 0 0> <1 0 0> 0.001 108.3
Al (mp-134) <1 0 0> <0 0 1> 0.002 81.4
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.003 132.3
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.003 152.6
GaP (mp-2490) <1 1 0> <1 1 0> 0.006 172.2
MgO (mp-1265) <1 1 0> <1 1 0> 0.006 76.5
MgO (mp-1265) <1 0 0> <1 0 0> 0.006 54.1
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.007 193.3
Ge (mp-32) <1 0 0> <0 0 1> 0.007 132.3
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.008 216.5
C (mp-66) <1 0 0> <0 0 1> 0.008 50.9
KCl (mp-23193) <1 0 0> <0 0 1> 0.009 40.7
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.011 67.7
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.012 67.7
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.016 213.7
C (mp-48) <0 0 1> <1 0 0> 0.017 94.7
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.017 152.6
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.020 243.6
SiC (mp-11714) <0 0 1> <1 0 0> 0.022 148.9
ZnO (mp-2133) <1 0 1> <1 0 1> 0.024 118.5
MoSe2 (mp-1634) <1 0 1> <0 0 1> 0.025 315.4
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.028 216.5
GaTe (mp-542812) <1 0 1> <1 1 1> 0.028 195.1
NdGaO3 (mp-3196) <1 1 1> <0 0 1> 0.028 274.7
YAlO3 (mp-3792) <1 1 0> <1 0 1> 0.030 169.3
GaN (mp-804) <0 0 1> <0 0 1> 0.030 71.2
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.030 172.2
C (mp-48) <1 1 1> <1 0 0> 0.032 67.7
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.033 132.3
CdS (mp-672) <1 0 0> <1 1 0> 0.033 57.4
Si (mp-149) <1 1 1> <1 0 0> 0.034 311.2
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.034 311.2
WS2 (mp-224) <1 0 1> <0 0 1> 0.034 91.6
MoSe2 (mp-1634) <1 1 1> <1 0 0> 0.034 270.6
Fe2O3 (mp-24972) <0 0 1> <1 1 0> 0.047 114.8
Mg (mp-153) <1 1 1> <1 1 0> 0.047 210.5
WS2 (mp-224) <0 0 1> <0 0 1> 0.049 71.2
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.049 213.7
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.049 71.2
GaN (mp-804) <1 0 0> <1 0 1> 0.050 16.9
WS2 (mp-224) <1 0 0> <0 0 1> 0.055 91.6
Te2W (mp-22693) <1 0 1> <1 0 1> 0.056 101.6
Mg (mp-153) <1 0 0> <1 0 1> 0.060 16.9
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.061 148.9
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.065 132.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
220 94 112 0 0 0
94 220 112 0 0 0
112 112 172 0 0 0
0 0 0 12 0 0
0 0 0 0 12 0
0 0 0 0 0 7
Compliance Tensor Sij (10-12Pa-1)
6.9 -1 -3.8 0 0 0
-1 6.9 -3.8 0 0 0
-3.8 -3.8 10.8 0 0 0
0 0 0 85.9 0 0
0 0 0 0 85.9 0
0 0 0 0 0 150.2
Shear Modulus GV
26 GPa
Bulk Modulus KV
139 GPa
Shear Modulus GR
14 GPa
Bulk Modulus KR
138 GPa
Shear Modulus GVRH
20 GPa
Bulk Modulus KVRH
138 GPa
Elastic Anisotropy
4.41
Poisson's Ratio
0.43

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Rb4NO (mp-974591) 0.3223 0.447 3
Li3CuS2 (mp-766506) 0.3108 0.012 3
BaSr3I8 (mp-754736) 0.3216 0.035 3
TbCeO4 (mp-753726) 0.1063 0.073 3
Sr3CaI8 (mp-754610) 0.3200 0.079 3
ZrH2 (mp-24286) 0.3357 0.000 2
PbF2 (mp-685150) 0.3414 0.003 2
Rb2Pd (mp-1062711) 0.3404 0.091 2
Mg2Ni (mp-1077177) 0.3339 0.215 2
CeSe2 (mp-1080346) 0.3146 0.040 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: H Ti_pv
Final Energy/Atom
-5.3773 eV
Corrected Energy
-16.1320 eV
-16.1320 eV = -16.1320 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 169609
  • 56184
  • 169608
  • 169604
  • 169603
  • 169607
  • 169606
  • 169605
Submitted by
User remarks:
  • Titanium hydride (1/2)
  • High pressure experimental phase

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)