material

CaAlAu

ID:

mp-568424

DOI:

10.17188/1274432


Tags: Calcium gold aluminium (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
Non-magnetic
Formation Energy / Atom
-0.701 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
6.72 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic
We have not yet calculated a detailed bandstructure for this material
  • 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]
LiTaO3 (mp-3666) <1 0 1> <1 0 0> 0.001 229.0
SiC (mp-8062) <1 1 0> <0 1 1> 0.002 244.0
GaP (mp-2490) <1 1 0> <1 0 0> 0.002 171.8
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.004 171.8
MoSe2 (mp-1634) <1 1 1> <1 1 0> 0.010 269.6
MgF2 (mp-1249) <1 1 1> <1 1 1> 0.013 150.5
CdS (mp-672) <1 0 1> <1 0 0> 0.020 229.0
BN (mp-984) <0 0 1> <0 1 0> 0.021 71.1
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.024 171.8
SiO2 (mp-6930) <0 0 1> <0 1 0> 0.027 284.5
ZrO2 (mp-2858) <0 1 1> <0 1 0> 0.027 355.7
GaN (mp-804) <0 0 1> <1 0 1> 0.028 331.5
CdS (mp-672) <1 1 0> <0 0 1> 0.030 100.3
LiNbO3 (mp-3731) <0 0 1> <0 1 0> 0.031 71.1
KCl (mp-23193) <1 1 1> <0 1 0> 0.033 71.1
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.040 132.6
SrTiO3 (mp-4651) <1 1 0> <0 1 0> 0.046 249.0
AlN (mp-661) <0 0 1> <0 1 0> 0.053 213.4
MoSe2 (mp-1634) <1 1 0> <1 1 0> 0.056 269.6
ZnO (mp-2133) <0 0 1> <0 0 1> 0.058 234.0
C (mp-48) <1 0 0> <1 0 0> 0.059 57.3
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.064 200.6
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.064 284.5
BN (mp-984) <1 1 0> <1 1 0> 0.065 67.4
C (mp-48) <1 1 0> <1 1 0> 0.072 67.4
InAs (mp-20305) <1 1 0> <1 1 0> 0.074 269.6
LiTaO3 (mp-3666) <0 0 1> <0 1 0> 0.076 71.1
C (mp-66) <1 1 1> <0 1 0> 0.076 284.5
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.078 269.6
Te2W (mp-22693) <0 1 0> <1 1 0> 0.083 269.6
SrTiO3 (mp-4651) <0 0 1> <0 1 0> 0.087 249.0
Cu (mp-30) <1 0 0> <0 1 1> 0.097 195.2
Fe3O4 (mp-19306) <1 1 1> <0 1 0> 0.101 249.0
Au (mp-81) <1 1 1> <0 1 0> 0.103 213.4
CaF2 (mp-2741) <1 1 1> <0 1 0> 0.114 106.7
Si (mp-149) <1 1 0> <1 0 0> 0.114 171.8
CsI (mp-614603) <1 0 0> <0 1 0> 0.117 249.0
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.121 171.8
LiNbO3 (mp-3731) <1 0 1> <1 0 0> 0.132 229.0
Bi2Se3 (mp-541837) <0 0 1> <0 1 0> 0.142 284.5
ZnO (mp-2133) <1 1 0> <0 1 0> 0.144 213.4
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.144 229.0
CdWO4 (mp-19387) <0 1 0> <0 1 1> 0.148 341.7
CsI (mp-614603) <1 1 0> <1 0 0> 0.155 171.8
YVO4 (mp-19133) <0 0 1> <1 0 1> 0.156 265.2
YAlO3 (mp-3792) <1 0 0> <1 0 1> 0.159 198.9
CdSe (mp-2691) <1 1 0> <1 1 0> 0.159 269.6
ZrO2 (mp-2858) <1 0 -1> <0 1 1> 0.160 146.4
GaN (mp-804) <1 1 0> <0 0 1> 0.161 234.0
Ni (mp-23) <1 0 0> <0 1 0> 0.164 249.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
108 52 33 0 0 0
52 90 58 0 0 0
33 58 119 0 0 0
0 0 0 47 0 0
0 0 0 0 25 0
0 0 0 0 0 23
Compliance Tensor Sij (10-12Pa-1)
12.8 -7.4 0 0 0 0
-7.4 20.5 -8 0 0 0
0 -8 12.3 0 0 0
0 0 0 21.1 0 0
0 0 0 0 40.6 0
0 0 0 0 0 43.7
Shear Modulus GV
31 GPa
Bulk Modulus KV
67 GPa
Shear Modulus GR
27 GPa
Bulk Modulus KR
67 GPa
Shear Modulus GVRH
29 GPa
Bulk Modulus KVRH
67 GPa
Elastic Anisotropy
0.71
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: Ca_sv Al Au
Final Energy/Atom
-3.7079 eV
Corrected Energy
-44.4952 eV
-44.4952 eV = -44.4952 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 370015

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)