material

CaAu5

ID:

mp-568920

DOI:

10.17188/1274807


Tags: Gold calcium (5/1)

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
-0.416 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
13.86 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
F43m [216]
Hall
F 4 2 3
Point Group
43m
Crystal System
cubic

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]
SiC (mp-7631) <0 0 1> <1 1 1> 0.000 107.8
SiC (mp-11714) <0 0 1> <1 1 1> 0.000 107.8
Ag (mp-124) <1 0 0> <1 0 0> 0.000 311.3
SiC (mp-8062) <1 0 0> <1 0 0> 0.001 249.1
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.002 62.3
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.003 88.1
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.003 107.8
GaN (mp-804) <0 0 1> <1 1 1> 0.007 107.8
PbSe (mp-2201) <1 0 0> <1 0 0> 0.009 311.3
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.012 62.3
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.014 249.1
CdS (mp-672) <0 0 1> <1 1 1> 0.020 107.8
Au (mp-81) <1 0 0> <1 0 0> 0.024 311.3
GaSb (mp-1156) <1 0 0> <1 0 0> 0.026 311.3
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.037 264.2
Mg (mp-153) <1 0 0> <1 0 0> 0.043 249.1
CsI (mp-614603) <1 0 0> <1 0 0> 0.043 62.3
CdSe (mp-2691) <1 0 0> <1 0 0> 0.045 311.3
CsI (mp-614603) <1 1 0> <1 1 0> 0.045 88.1
CsI (mp-614603) <1 1 1> <1 1 1> 0.046 107.8
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.056 88.1
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.070 264.2
MgO (mp-1265) <1 0 0> <1 0 0> 0.077 311.3
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.090 249.1
Ni (mp-23) <1 0 0> <1 0 0> 0.094 62.3
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.100 311.3
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.111 107.8
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.128 186.8
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.133 88.1
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.139 311.3
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.141 311.3
KCl (mp-23193) <1 1 0> <1 1 0> 0.151 176.1
Si (mp-149) <1 1 1> <1 0 0> 0.174 311.3
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.174 311.3
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.180 88.1
C (mp-48) <1 0 0> <1 1 0> 0.182 176.1
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.191 62.3
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.196 311.3
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.198 186.8
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.211 62.3
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.213 311.3
GaN (mp-804) <1 0 0> <1 0 0> 0.218 249.1
InAs (mp-20305) <1 0 0> <1 0 0> 0.221 311.3
WS2 (mp-224) <1 1 0> <1 0 0> 0.223 311.3
LiF (mp-1138) <1 1 0> <1 1 0> 0.229 264.2
BN (mp-984) <1 0 0> <1 1 0> 0.236 176.1
C (mp-48) <1 1 0> <1 1 0> 0.243 264.2
CdS (mp-672) <1 0 0> <1 0 0> 0.243 311.3
DyScO3 (mp-31120) <0 1 0> <1 1 0> 0.260 88.1
Ag (mp-124) <1 1 0> <1 1 0> 0.260 264.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
123 87 87 0 0 0
87 123 87 0 0 0
87 87 123 0 0 0
0 0 0 35 0 0
0 0 0 0 35 0
0 0 0 0 0 35
Compliance Tensor Sij (10-12Pa-1)
19.3 -8 -8 0 0 0
-8 19.3 -8 0 0 0
-8 -8 19.3 0 0 0
0 0 0 28.9 0 0
0 0 0 0 28.9 0
0 0 0 0 0 28.9
Shear Modulus GV
28 GPa
Bulk Modulus KV
99 GPa
Shear Modulus GR
26 GPa
Bulk Modulus KR
99 GPa
Shear Modulus GVRH
27 GPa
Bulk Modulus KVRH
99 GPa
Elastic Anisotropy
0.50
Poisson's Ratio
0.38

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Ca_sv Au
Final Energy/Atom
-3.4777 eV
Corrected Energy
-20.8662 eV
-20.8662 eV = -20.8662 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58407

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)