material

Ca3Au

ID:

mp-30366

DOI:

10.17188/1204781


Tags: Gold calcium (1/3)

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
-0.490 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
3.96 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

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]
MgF2 (mp-1249) <1 1 1> <0 1 0> 0.005 270.4
CdS (mp-672) <1 0 0> <0 1 1> 0.006 86.3
TbScO3 (mp-31119) <0 1 1> <0 1 0> 0.012 270.4
C (mp-48) <1 1 0> <1 0 0> 0.017 233.9
YVO4 (mp-19133) <1 1 0> <0 1 1> 0.018 258.8
DyScO3 (mp-31120) <1 1 0> <1 0 1> 0.019 189.2
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.019 214.4
DyScO3 (mp-31120) <0 1 1> <0 1 0> 0.022 270.4
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.023 214.4
KCl (mp-23193) <1 1 1> <0 0 1> 0.026 214.4
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.030 107.2
InP (mp-20351) <1 0 0> <1 0 1> 0.033 283.8
GaP (mp-2490) <1 1 0> <0 0 1> 0.035 214.4
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.039 214.4
TbScO3 (mp-31119) <1 1 0> <1 0 1> 0.044 189.2
AlN (mp-661) <0 0 1> <0 0 1> 0.045 214.4
GaN (mp-804) <1 0 1> <0 1 1> 0.049 172.5
C (mp-48) <1 0 0> <1 0 0> 0.052 78.0
GdScO3 (mp-5690) <0 1 1> <0 1 0> 0.055 270.4
SrTiO3 (mp-4651) <1 1 0> <1 0 1> 0.060 189.2
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.065 214.4
Ni (mp-23) <1 1 0> <1 1 0> 0.069 103.2
Mg (mp-153) <1 0 1> <0 1 1> 0.083 172.5
Au (mp-81) <1 1 1> <0 0 1> 0.087 214.4
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.090 214.4
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.095 311.9
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.099 155.9
Si (mp-149) <1 1 0> <0 0 1> 0.101 214.4
Ag (mp-124) <1 1 0> <0 1 0> 0.102 270.4
Au (mp-81) <1 1 0> <0 1 0> 0.102 270.4
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.106 214.4
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.108 233.9
LaF3 (mp-905) <1 0 1> <0 0 1> 0.115 214.4
BN (mp-984) <1 0 0> <1 0 0> 0.117 78.0
BN (mp-984) <1 1 1> <1 0 0> 0.121 311.9
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.122 214.4
MgO (mp-1265) <1 0 0> <0 1 0> 0.124 270.4
Fe2O3 (mp-24972) <1 0 0> <0 0 1> 0.126 214.4
SiC (mp-11714) <1 0 0> <1 0 0> 0.126 155.9
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.132 268.0
TiO2 (mp-390) <0 0 1> <0 1 0> 0.134 270.4
LiF (mp-1138) <1 1 1> <1 0 0> 0.136 233.9
PbS (mp-21276) <1 0 0> <1 0 1> 0.136 283.8
CdS (mp-672) <1 1 0> <0 1 0> 0.137 202.8
SrTiO3 (mp-4651) <1 1 1> <1 0 1> 0.137 283.8
LiF (mp-1138) <1 0 0> <0 0 1> 0.139 321.6
GdScO3 (mp-5690) <1 1 0> <1 0 1> 0.140 189.2
CsI (mp-614603) <1 0 0> <1 0 1> 0.142 189.2
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.149 233.9
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.151 160.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
45 23 24 0 0 0
23 36 14 0 0 0
24 14 40 0 0 0
0 0 0 7 0 0
0 0 0 0 16 0
0 0 0 0 0 16
Compliance Tensor Sij (10-12Pa-1)
42.9 -20.5 -18.4 0 0 0
-20.5 41.7 -2.2 0 0 0
-18.4 -2.2 36.5 0 0 0
0 0 0 144 0 0
0 0 0 0 62.7 0
0 0 0 0 0 63.8
Shear Modulus GV
12 GPa
Bulk Modulus KV
27 GPa
Shear Modulus GR
10 GPa
Bulk Modulus KR
26 GPa
Shear Modulus GVRH
11 GPa
Bulk Modulus KVRH
26 GPa
Elastic Anisotropy
0.76
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
18
U Values
--
Pseudopotentials
VASP PAW: Ca_sv Au
Final Energy/Atom
-2.8075 eV
Corrected Energy
-44.9208 eV
-44.9208 eV = -44.9208 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58401

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)