material

Ca(SiAu)2

ID:

mp-7364

DOI:

10.17188/1287860


Tags: Calcium gold silicide (1/2/2)

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
-0.481 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
8.40 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
I4/mmm [139]
Hall
-I 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%)

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-8062) <1 0 0> <0 0 1> 0.000 19.2
TePb (mp-19717) <1 0 0> <0 0 1> 0.000 172.6
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.004 38.3
SiC (mp-11714) <1 0 0> <1 1 0> 0.005 62.6
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.006 172.6
InAs (mp-20305) <1 0 0> <0 0 1> 0.008 38.3
MgF2 (mp-1249) <1 1 1> <1 0 1> 0.014 241.1
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.018 249.3
CaCO3 (mp-3953) <1 1 1> <0 0 1> 0.018 153.4
CdSe (mp-2691) <1 0 0> <0 0 1> 0.025 38.3
Te2Mo (mp-602) <1 1 1> <0 0 1> 0.027 95.9
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.037 221.2
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.040 153.4
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.041 326.0
GaSb (mp-1156) <1 0 0> <0 0 1> 0.042 38.3
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.043 153.4
AlN (mp-661) <1 0 0> <1 1 0> 0.054 62.6
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.056 265.4
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.062 221.2
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.063 153.4
Te2W (mp-22693) <0 1 0> <1 1 1> 0.070 327.1
PbSe (mp-2201) <1 0 0> <0 0 1> 0.071 38.3
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.074 57.5
GaN (mp-804) <1 1 1> <0 0 1> 0.075 153.4
AlN (mp-661) <0 0 1> <0 0 1> 0.076 134.2
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.079 221.2
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.080 153.4
GaP (mp-2490) <1 0 0> <0 0 1> 0.080 153.4
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.085 210.9
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.089 249.3
ZnO (mp-2133) <1 1 1> <0 0 1> 0.091 345.1
C (mp-66) <1 1 1> <0 0 1> 0.092 153.4
GaN (mp-804) <1 0 0> <1 1 0> 0.093 187.7
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.106 309.6
LiF (mp-1138) <1 1 0> <1 0 0> 0.108 353.9
Au (mp-81) <1 1 0> <1 0 0> 0.111 221.2
Ag (mp-124) <1 1 0> <1 0 0> 0.114 221.2
Te2Mo (mp-602) <1 1 0> <1 1 0> 0.118 187.7
Mg (mp-153) <1 1 1> <0 0 1> 0.121 153.4
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.123 309.6
SiC (mp-11714) <1 0 1> <0 0 1> 0.125 230.1
Cu (mp-30) <1 0 0> <0 0 1> 0.128 172.6
AlN (mp-661) <1 0 1> <0 0 1> 0.133 210.9
Ag (mp-124) <1 0 0> <0 0 1> 0.142 153.4
NdGaO3 (mp-3196) <1 1 0> <1 0 1> 0.164 241.1
ZnO (mp-2133) <0 0 1> <0 0 1> 0.168 249.3
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.169 287.6
C (mp-48) <1 0 0> <1 1 0> 0.175 250.2
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.177 230.1
ZrO2 (mp-2858) <1 1 0> <1 0 1> 0.182 241.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
148 44 75 0 0 0
44 148 75 0 0 0
75 75 157 0 0 0
0 0 0 40 0 0
0 0 0 0 40 0
0 0 0 0 0 18
Compliance Tensor Sij (10-12Pa-1)
9 -0.7 -4 0 0 0
-0.7 9 -4 0 0 0
-4 -4 10.2 0 0 0
0 0 0 24.9 0 0
0 0 0 0 24.9 0
0 0 0 0 0 55.1
Shear Modulus GV
37 GPa
Bulk Modulus KV
94 GPa
Shear Modulus GR
33 GPa
Bulk Modulus KR
92 GPa
Shear Modulus GVRH
35 GPa
Bulk Modulus KVRH
93 GPa
Elastic Anisotropy
0.70
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
104
U Values
--
Pseudopotentials
VASP PAW: Si Ca_sv Au
Final Energy/Atom
-4.3603 eV
Corrected Energy
-21.8017 eV
-21.8017 eV = -21.8017 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 412

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)