material

Ga3Pt2

ID:

mp-21400

DOI:

10.17188/1196848


Tags: Gallium platinum (3/2)

Material Details

Final Magnetic Moment
0.003 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
-0.597 eV

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

Energy Above Hull / Atom
0.004 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
11.71 g/cm3

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

Decomposes To
Ga2Pt + GaPt
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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

Electronic Structure

Topological data for ICSD ID 103926 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD
Crossing Type
Point
* Semimetal
Enforced Semimetal with Fermi point Degeneracy

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]
Si (mp-149) <1 1 1> <0 0 1> 0.000 207.3
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.000 207.3
KP(HO2)2 (mp-23959) <1 0 1> <1 0 0> 0.000 137.2
Ni (mp-23) <1 1 1> <0 0 1> 0.005 63.8
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.018 271.0
CdTe (mp-406) <1 1 1> <0 0 1> 0.019 302.9
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.020 223.2
TeO2 (mp-2125) <0 0 1> <1 1 1> 0.020 128.1
GaP (mp-2490) <1 0 0> <1 0 1> 0.028 362.5
InSb (mp-20012) <1 1 1> <0 0 1> 0.029 302.9
LiF (mp-1138) <1 0 0> <1 0 1> 0.029 83.6
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.030 228.7
KP(HO2)2 (mp-23959) <1 1 0> <1 0 0> 0.034 137.2
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.035 228.7
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.038 207.3
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.039 207.3
C (mp-48) <0 0 1> <0 0 1> 0.045 15.9
Ag (mp-124) <1 1 0> <1 1 1> 0.051 170.8
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.054 111.6
CaF2 (mp-2741) <1 0 0> <1 0 1> 0.057 362.5
GdScO3 (mp-5690) <0 0 1> <1 1 1> 0.058 128.1
SiC (mp-11714) <1 0 0> <1 0 0> 0.060 251.6
ZnO (mp-2133) <1 1 0> <1 0 0> 0.060 91.5
C (mp-66) <1 0 0> <1 0 1> 0.062 167.3
Ge (mp-32) <1 0 0> <1 0 1> 0.066 167.3
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.069 255.1
LiGaO2 (mp-5854) <1 0 1> <1 0 1> 0.073 223.1
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.075 207.3
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.078 158.5
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.094 175.4
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.096 114.4
LiGaO2 (mp-5854) <1 1 0> <1 0 1> 0.098 195.2
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.102 160.1
NaCl (mp-22862) <1 1 0> <0 0 1> 0.105 318.9
ZnO (mp-2133) <1 0 1> <1 0 0> 0.107 137.2
Ag (mp-124) <1 1 1> <0 0 1> 0.115 207.3
Al (mp-134) <1 1 1> <0 0 1> 0.116 111.6
ZnO (mp-2133) <1 1 1> <1 1 1> 0.119 128.1
SiO2 (mp-6930) <1 1 0> <1 0 1> 0.122 334.6
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.129 316.9
GaP (mp-2490) <1 1 1> <0 0 1> 0.131 207.3
BN (mp-984) <1 0 1> <1 0 0> 0.132 160.1
GaAs (mp-2534) <1 0 0> <1 0 1> 0.133 167.3
TePb (mp-19717) <1 1 1> <0 0 1> 0.138 302.9
BN (mp-984) <1 1 0> <1 0 1> 0.140 167.3
GaTe (mp-542812) <1 0 1> <1 1 1> 0.153 298.9
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.162 39.6
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.178 274.5
ZnSe (mp-1190) <1 0 0> <1 0 1> 0.189 167.3
Cu (mp-30) <1 1 1> <0 0 1> 0.191 207.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
172 99 112 -2 0 0
99 172 112 2 0 0
112 112 197 0 0 0
-2 2 0 46 0 0
0 0 0 0 46 -2
0 0 0 0 -2 36
Compliance Tensor Sij (10-12Pa-1)
10.4 -3.4 -4 0.6 0 0
-3.4 10.4 -4 -0.6 0 0
-4 -4 9.6 0 0 0
0.6 -0.6 0 21.9 0 0
0 0 0 0 21.9 1.2
0 0 0 0 1.2 27.5
Shear Modulus GV
40 GPa
Bulk Modulus KV
132 GPa
Shear Modulus GR
39 GPa
Bulk Modulus KR
130 GPa
Shear Modulus GVRH
40 GPa
Bulk Modulus KVRH
131 GPa
Elastic Anisotropy
0.10
Poisson's Ratio
0.36

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Zn(GaNi)3 (mp-570845) 0.7074 0.000 3
Al(CoSi)2 (mp-10010) 0.3978 0.000 3
HfNi2Sb (mp-1078574) 0.7459 0.000 3
UInPt2 (mp-1079904) 0.7352 0.173 3
Al3Ru2 (mp-1069983) 0.2377 0.238 2
Al3Pd2 (mp-10901) 0.1937 0.000 2
Al3Cu2 (mp-10886) 0.2762 0.034 2
In3Pt2 (mp-1069815) 0.2838 0.005 2
Al3Pt2 (mp-10905) 0.0906 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: Ga_d Pt
Final Energy/Atom
-4.8421 eV
Corrected Energy
-24.2107 eV
-24.2107 eV = -24.2107 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 103926
Submitted by
User remarks:
  • Gallium platinum (3/2)

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)