material

AlCuPt2

ID:

mp-12550

DOI:

10.17188/1188974


Tags: Platinum copper aluminide (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
Unknown
Formation Energy / Atom
-0.705 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
14.13 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 ↑ ↓

  • 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]
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.000 16.0
PbS (mp-21276) <1 0 0> <0 0 1> 0.000 144.1
C (mp-66) <1 0 0> <0 0 1> 0.005 64.0
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.009 64.0
LiTaO3 (mp-3666) <1 1 1> <1 1 1> 0.010 128.0
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.013 144.1
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.017 208.1
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.020 84.7
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.020 119.8
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.026 324.7
MgO (mp-1265) <1 0 0> <0 0 1> 0.034 144.1
WS2 (mp-224) <1 0 1> <1 1 1> 0.043 230.3
DyScO3 (mp-31120) <1 1 1> <1 1 1> 0.051 281.5
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.061 64.0
AlN (mp-661) <1 0 1> <1 1 0> 0.064 159.7
GaSb (mp-1156) <1 1 1> <1 0 0> 0.077 268.3
CdSe (mp-2691) <1 1 1> <1 0 0> 0.080 268.3
PbSe (mp-2201) <1 1 1> <1 0 0> 0.083 268.3
CdS (mp-672) <0 0 1> <1 0 0> 0.085 183.5
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.085 79.9
ZrO2 (mp-2858) <1 1 1> <1 0 0> 0.090 254.1
C (mp-66) <1 1 1> <1 1 0> 0.098 199.7
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.099 281.5
ZnO (mp-2133) <1 1 0> <1 1 0> 0.100 59.9
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.104 299.5
NaCl (mp-22862) <1 1 1> <1 0 0> 0.104 56.5
TbScO3 (mp-31119) <1 1 1> <1 1 1> 0.104 281.5
CaCO3 (mp-3953) <0 0 1> <1 1 0> 0.105 199.7
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.110 144.1
GaN (mp-804) <1 0 1> <1 0 1> 0.121 192.1
NdGaO3 (mp-3196) <1 0 1> <1 1 0> 0.122 159.7
MoS2 (mp-1434) <1 0 1> <1 1 1> 0.124 204.7
TePb (mp-19717) <1 1 1> <1 0 0> 0.125 225.9
NaCl (mp-22862) <1 0 0> <0 0 1> 0.132 32.0
LaF3 (mp-905) <0 0 1> <1 0 0> 0.135 183.5
GaSe (mp-1943) <1 1 0> <1 0 1> 0.139 234.8
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.142 211.8
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.143 70.6
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.148 64.0
CdS (mp-672) <1 1 1> <0 0 1> 0.153 208.1
LaF3 (mp-905) <1 1 0> <1 0 0> 0.165 183.5
BN (mp-984) <1 1 1> <1 1 0> 0.165 239.6
Au (mp-81) <1 1 0> <0 0 1> 0.168 272.2
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.176 80.0
Ni (mp-23) <1 1 0> <1 0 0> 0.187 70.6
Te2W (mp-22693) <1 1 1> <1 1 1> 0.191 230.3
ZnTe (mp-2176) <1 1 1> <1 0 0> 0.191 268.3
MgO (mp-1265) <1 1 1> <1 0 0> 0.193 127.1
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.202 160.1
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.211 16.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
249 164 164 0 0 0
164 291 140 0 0 0
164 140 291 0 0 0
0 0 0 112 0 0
0 0 0 0 99 0
0 0 0 0 0 99
Compliance Tensor Sij (10-12Pa-1)
8 -3 -3 0 0 0
-3 5.6 -1 0 0 0
-3 -1 5.6 0 0 0
0 0 0 8.9 0 0
0 0 0 0 10.1 0
0 0 0 0 0 10.1
Shear Modulus GV
86 GPa
Bulk Modulus KV
196 GPa
Shear Modulus GR
78 GPa
Bulk Modulus KR
196 GPa
Shear Modulus GVRH
82 GPa
Bulk Modulus KVRH
196 GPa
Elastic Anisotropy
0.55
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Al Cu_pv Pt
Final Energy/Atom
-5.6944 eV
Corrected Energy
-22.7776 eV
-22.7776 eV = -22.7776 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 107788

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)