material

TiGaPt

ID:

mp-22662

DOI:

10.17188/1198874


Tags: Titanium platinum gallium (1/1/1)

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
NM
Formation Energy / Atom
-0.819 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
11.15 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

Electronic Structure

Topological data for ICSD ID 156263 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD
Crossing Type
Point
* Semimetal
Enforced Semimetal with Fermi point Degeneracy
Band Structure
Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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]
MgO (mp-1265) <1 1 1> <0 0 1> 0.000 219.6
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.001 121.8
GaSe (mp-1943) <0 0 1> <0 0 1> 0.013 50.7
GaP (mp-2490) <1 0 0> <1 0 0> 0.016 121.8
GaSe (mp-1943) <1 0 0> <1 1 1> 0.029 136.3
CdS (mp-672) <1 0 1> <1 0 1> 0.031 326.0
TiO2 (mp-390) <1 0 1> <1 1 1> 0.033 318.1
PbSe (mp-2201) <1 1 1> <0 0 1> 0.037 67.6
Cu (mp-30) <1 1 1> <0 0 1> 0.038 67.6
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.040 146.1
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.047 67.6
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.048 67.6
Mg (mp-153) <1 1 1> <1 0 0> 0.057 121.8
BaF2 (mp-1029) <1 0 0> <1 0 1> 0.058 118.6
InP (mp-20351) <1 0 0> <1 0 1> 0.058 177.8
Ni (mp-23) <1 0 0> <1 0 1> 0.060 148.2
BN (mp-984) <1 0 0> <0 0 1> 0.065 135.1
ZnO (mp-2133) <1 1 1> <0 0 1> 0.066 253.3
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.068 118.6
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.069 270.2
GaSb (mp-1156) <1 1 1> <0 0 1> 0.074 67.6
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.076 210.9
MoSe2 (mp-1634) <1 0 0> <1 0 1> 0.078 207.5
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.081 219.2
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.081 170.5
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.082 219.2
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.098 97.4
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.099 84.4
MgF2 (mp-1249) <0 0 1> <1 0 1> 0.102 88.9
CaCO3 (mp-3953) <1 0 1> <0 0 1> 0.108 270.2
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.109 207.5
CdSe (mp-2691) <1 1 1> <0 0 1> 0.113 67.6
GaN (mp-804) <1 1 1> <1 0 0> 0.121 121.8
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.122 304.0
InSb (mp-20012) <1 0 0> <1 0 1> 0.123 88.9
Al2O3 (mp-1143) <1 1 0> <1 0 0> 0.127 219.2
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.128 219.2
WS2 (mp-224) <1 1 0> <1 0 0> 0.139 316.6
Te2W (mp-22693) <0 1 1> <1 0 0> 0.142 292.3
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.142 219.2
CdTe (mp-406) <1 0 0> <1 0 1> 0.144 88.9
CdWO4 (mp-19387) <1 1 0> <1 0 1> 0.144 326.0
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.154 266.8
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.157 67.6
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.172 42.2
Si (mp-149) <1 1 0> <1 1 0> 0.175 42.2
MgO (mp-1265) <1 1 0> <1 1 1> 0.180 181.8
TeO2 (mp-2125) <0 1 0> <1 0 1> 0.183 207.5
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.184 168.8
Mg (mp-153) <1 0 1> <1 1 1> 0.197 227.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
295 144 93 0 0 0
144 295 93 0 0 0
93 93 235 0 0 0
0 0 0 34 0 0
0 0 0 0 34 0
0 0 0 0 0 75
Compliance Tensor Sij (10-12Pa-1)
4.7 -1.9 -1.1 0 0 0
-1.9 4.7 -1.1 0 0 0
-1.1 -1.1 5.1 0 0 0
0 0 0 29.2 0 0
0 0 0 0 29.2 0
0 0 0 0 0 13.3
Shear Modulus GV
62 GPa
Bulk Modulus KV
165 GPa
Shear Modulus GR
52 GPa
Bulk Modulus KR
160 GPa
Shear Modulus GVRH
57 GPa
Bulk Modulus KVRH
163 GPa
Elastic Anisotropy
0.99
Poisson's Ratio
0.34

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CrCoGe (mp-10394) 0.0250 0.065 3
CoNiSn (mp-20237) 0.0369 0.160 3
FeCoGe (mp-1025047) 0.0654 0.044 3
MnAlPt (mp-10892) 0.0328 0.057 3
MnCoGe (mp-20565) 0.0493 0.015 3
Er2In (mp-877) 0.0082 0.000 2
Nd2In (mp-21295) 0.0055 0.004 2
Sm2In (mp-19816) 0.0099 0.000 2
Tm2In (mp-21486) 0.0000 0.000 2
Pr2In (mp-19854) 0.0000 0.009 2
Ti (mp-72) 0.0777 0.000 1
Li (mp-1063005) 0.3861 0.013 1
Hf (mp-1009460) 0.0885 0.043 1
Hg (mp-10861) 0.3605 0.003 1
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 Ga_d Pt
Final Energy/Atom
-6.4810 eV
Corrected Energy
-38.8857 eV
-38.8857 eV = -38.8857 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 156263
Submitted by
User remarks:
  • Titanium platinum gallium (1/1/1)

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)