material

CaAu

ID:

mp-12723

DOI:

10.17188/1189143


Tags: Calcium silver (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
-0.813 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
7.57 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
Cmcm [63]
Hall
-C 2c 2
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]
MgO (mp-1265) <1 0 0> <0 1 1> 0.002 145.1
TiO2 (mp-390) <0 0 1> <0 1 1> 0.002 145.1
Bi2Se3 (mp-541837) <0 0 1> <0 1 0> 0.005 244.0
Fe3O4 (mp-19306) <1 0 0> <0 1 1> 0.008 145.1
InSb (mp-20012) <1 0 0> <1 1 0> 0.011 220.1
CdTe (mp-406) <1 0 0> <1 1 0> 0.011 220.1
NaCl (mp-22862) <1 0 0> <0 1 1> 0.011 96.7
MgF2 (mp-1249) <0 0 1> <1 1 0> 0.012 110.0
CdS (mp-672) <0 0 1> <0 1 0> 0.015 244.0
TePb (mp-19717) <1 1 1> <0 1 0> 0.016 75.1
Mg (mp-153) <1 0 0> <0 1 0> 0.017 150.1
SiC (mp-7631) <0 0 1> <0 1 0> 0.017 75.1
GaN (mp-804) <0 0 1> <0 1 0> 0.017 225.2
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.018 55.0
PbS (mp-21276) <1 0 0> <0 1 1> 0.019 145.1
BaTiO3 (mp-5986) <0 0 1> <0 1 1> 0.019 48.4
SiC (mp-11714) <0 0 1> <0 1 0> 0.020 75.1
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.021 222.8
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.021 51.7
KTaO3 (mp-3614) <1 0 0> <0 1 1> 0.028 48.4
C (mp-48) <1 0 1> <0 0 1> 0.028 178.3
InP (mp-20351) <1 1 1> <0 1 0> 0.030 244.0
BaTiO3 (mp-5986) <1 0 1> <0 1 0> 0.034 93.8
C (mp-66) <1 0 0> <0 1 1> 0.037 193.4
CdSe (mp-2691) <1 1 0> <1 0 1> 0.038 273.1
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.039 258.6
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.039 258.6
InSb (mp-20012) <1 1 0> <0 1 0> 0.040 187.7
GaSb (mp-1156) <1 1 0> <1 0 1> 0.043 273.1
CdTe (mp-406) <1 1 0> <0 1 0> 0.047 187.7
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.048 206.9
LaF3 (mp-905) <1 0 0> <0 1 0> 0.052 319.1
Fe2O3 (mp-24972) <0 0 1> <0 1 0> 0.053 300.3
PbSe (mp-2201) <1 1 0> <1 0 1> 0.054 273.1
BN (mp-984) <1 0 0> <0 1 1> 0.055 96.7
CdWO4 (mp-19387) <0 1 1> <0 1 0> 0.058 244.0
ZnO (mp-2133) <1 1 0> <1 1 0> 0.061 275.1
Al (mp-134) <1 0 0> <0 1 1> 0.062 48.4
BN (mp-984) <1 1 0> <0 1 0> 0.063 300.3
SiC (mp-8062) <1 1 1> <0 1 0> 0.065 131.4
CdS (mp-672) <1 1 1> <0 1 0> 0.066 262.8
Ga2O3 (mp-886) <1 1 -1> <0 1 1> 0.067 241.8
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.069 133.7
YAlO3 (mp-3792) <1 0 0> <0 1 0> 0.071 281.5
WS2 (mp-224) <1 0 0> <0 1 0> 0.076 225.2
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.078 312.0
Cu (mp-30) <1 0 0> <0 1 1> 0.085 193.4
SiO2 (mp-6930) <1 0 1> <0 1 0> 0.086 244.0
LaAlO3 (mp-2920) <0 0 1> <0 1 0> 0.088 75.1
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.089 222.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
71 44 39 0 0 0
44 73 33 0 0 0
39 33 55 0 0 0
0 0 0 16 0 0
0 0 0 0 28 0
0 0 0 0 0 24
Compliance Tensor Sij (10-12Pa-1)
28.1 -10.7 -13.3 0 0 0
-10.7 23.2 -6.6 0 0 0
-13.3 -6.6 31.8 0 0 0
0 0 0 63.4 0 0
0 0 0 0 36.3 0
0 0 0 0 0 41.7
Shear Modulus GV
19 GPa
Bulk Modulus KV
48 GPa
Shear Modulus GR
17 GPa
Bulk Modulus KR
46 GPa
Shear Modulus GVRH
18 GPa
Bulk Modulus KVRH
47 GPa
Elastic Anisotropy
0.59
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
96
U Values
--
Pseudopotentials
VASP PAW: Ca_sv Au
Final Energy/Atom
-3.4491 eV
Corrected Energy
-13.7964 eV
-13.7964 eV = -13.7964 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 54978

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)