material

GaCuPt2

ID:

mp-644280

DOI:

10.17188/1280424


Tags: High pressure experimental phase Platinum copper gallide (2/1/1)

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
-0.478 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
15.05 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
P4/mmm [123]
Hall
-P 4 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 ↑ ↓

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]
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.001 145.5
NaCl (mp-22862) <1 0 0> <0 0 1> 0.004 32.3
NaCl (mp-22862) <1 1 0> <1 1 0> 0.005 182.9
MgO (mp-1265) <1 0 0> <0 0 1> 0.012 145.5
InAs (mp-20305) <1 1 0> <1 0 0> 0.017 215.5
TiO2 (mp-390) <1 1 1> <1 0 1> 0.023 108.1
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.024 215.5
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.026 16.2
BN (mp-984) <0 0 1> <1 0 0> 0.026 158.0
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.026 210.1
LaAlO3 (mp-2920) <1 0 1> <1 0 1> 0.039 151.4
LaAlO3 (mp-2920) <0 0 1> <1 0 1> 0.041 151.4
C (mp-66) <1 1 0> <1 0 0> 0.046 71.8
KTaO3 (mp-3614) <1 1 1> <1 1 0> 0.051 223.5
SiC (mp-11714) <1 1 0> <1 0 1> 0.052 108.1
GaSe (mp-1943) <1 0 0> <1 1 0> 0.053 203.2
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.054 64.7
SiC (mp-8062) <1 1 0> <1 0 0> 0.055 215.5
GaTe (mp-542812) <0 0 1> <1 0 0> 0.055 301.7
AlN (mp-661) <1 1 0> <1 0 1> 0.058 108.1
GdScO3 (mp-5690) <1 1 1> <1 1 1> 0.063 285.6
TiO2 (mp-390) <0 0 1> <0 0 1> 0.064 129.3
Cu (mp-30) <1 1 1> <1 1 0> 0.071 203.2
SiC (mp-7631) <1 1 1> <1 0 0> 0.074 244.2
PbS (mp-21276) <1 0 0> <0 0 1> 0.075 145.5
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.076 16.2
AlN (mp-661) <0 0 1> <1 0 1> 0.077 151.4
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.079 186.8
Al (mp-134) <1 0 0> <0 0 1> 0.080 16.2
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.083 210.1
ZnO (mp-2133) <1 1 0> <1 1 0> 0.086 61.0
TbScO3 (mp-31119) <1 1 1> <1 1 1> 0.088 285.6
LaF3 (mp-905) <1 1 0> <1 0 0> 0.095 186.8
WS2 (mp-224) <1 0 1> <1 0 0> 0.105 229.9
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.119 301.7
Cu (mp-30) <1 0 0> <0 0 1> 0.122 64.7
Al (mp-134) <1 1 1> <1 1 0> 0.123 223.5
C (mp-66) <1 0 0> <0 0 1> 0.129 64.7
KCl (mp-23193) <1 0 0> <0 0 1> 0.138 80.8
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.144 145.5
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.149 304.8
LiNbO3 (mp-3731) <1 1 1> <1 1 1> 0.156 129.8
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.158 162.5
MoS2 (mp-1434) <1 0 1> <1 1 1> 0.158 207.7
MgF2 (mp-1249) <1 1 1> <1 0 1> 0.160 151.4
CdSe (mp-2691) <1 1 0> <1 0 0> 0.174 215.5
DyScO3 (mp-31120) <1 1 1> <1 1 1> 0.174 285.6
BN (mp-984) <1 0 0> <0 0 1> 0.176 97.0
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.177 242.4
TiO2 (mp-390) <1 1 0> <1 0 0> 0.177 258.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
242 154 154 0 0 0
154 269 142 0 0 0
154 142 269 0 0 0
0 0 0 103 0 0
0 0 0 0 80 0
0 0 0 0 0 80
Compliance Tensor Sij (10-12Pa-1)
7.9 -3 -3 0 0 0
-3 6.3 -1.6 0 0 0
-3 -1.6 6.3 0 0 0
0 0 0 9.7 0 0
0 0 0 0 12.6 0
0 0 0 0 0 12.6
Shear Modulus GV
74 GPa
Bulk Modulus KV
187 GPa
Shear Modulus GR
69 GPa
Bulk Modulus KR
187 GPa
Shear Modulus GVRH
72 GPa
Bulk Modulus KVRH
187 GPa
Elastic Anisotropy
0.37
Poisson's Ratio
0.33

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ThPb (mp-19889) 0.0078 0.000 2
TbAg3 (mp-980060) 0.0140 0.012 2
Si3Ag (mp-978524) 0.0267 0.533 2
Rb3Mo (mp-974882) 0.0056 1.203 2
K3Mo (mp-973974) 0.0274 1.167 2
AlCuPt2 (mp-12550) 0.0787 0.000 3
MnSbRh2 (mp-571163) 0.1020 0.045 3
VSnRh2 (mp-669918) 0.1382 0.007 3
CoSnRh2 (mp-1018085) 0.1318 0.065 3
CrSnRh2 (mp-1018066) 0.0748 0.000 3
K (mp-972981) 0.7167 0.009 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: Ga_d Cu_pv Pt
Final Energy/Atom
-5.2905 eV
Corrected Energy
-21.1621 eV
-21.1621 eV = -21.1621 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 102928
Submitted by
User remarks:
  • High pressure experimental phase
  • Platinum copper gallide (2/1/1)

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)