material

SiCu3

ID:

mp-867317

DOI:

10.17188/1311984


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
-0.055 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.012 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
7.61 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Cu15Si4 + Si
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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Ni (mp-23) <1 1 1> <0 0 1> 0.001 276.7
AlN (mp-661) <0 0 1> <0 0 1> 0.003 161.4
SiC (mp-8062) <1 1 1> <0 0 1> 0.004 299.7
TePb (mp-19717) <1 1 1> <0 0 1> 0.007 299.7
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.010 207.5
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.011 213.7
Fe2O3 (mp-24972) <1 0 1> <1 0 0> 0.011 149.6
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.011 256.4
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.025 218.0
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.028 276.7
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.041 69.2
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.042 320.5
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.042 23.1
ZnO (mp-2133) <0 0 1> <1 1 1> 0.044 130.8
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.045 256.4
C (mp-48) <0 0 1> <0 0 1> 0.048 69.2
Fe3O4 (mp-19306) <1 0 0> <1 0 1> 0.058 220.1
CaF2 (mp-2741) <1 1 0> <1 0 1> 0.058 345.8
Au (mp-81) <1 1 0> <1 1 0> 0.061 74.0
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.064 320.5
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.070 277.8
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.075 69.2
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.076 276.7
MoS2 (mp-1434) <1 1 1> <1 0 0> 0.079 235.1
GaP (mp-2490) <1 1 0> <1 0 1> 0.083 345.8
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.083 111.0
Ga2O3 (mp-886) <1 1 1> <1 0 1> 0.085 251.5
TiO2 (mp-390) <1 0 1> <0 0 1> 0.086 276.7
GaTe (mp-542812) <1 0 0> <1 1 0> 0.088 222.1
Cu (mp-30) <1 1 0> <0 0 1> 0.090 92.2
Ag (mp-124) <1 1 0> <1 1 0> 0.090 74.0
Ag (mp-124) <1 0 0> <1 0 0> 0.097 85.5
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.100 276.7
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.103 277.8
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.106 92.2
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.112 42.7
TiO2 (mp-390) <0 0 1> <1 0 1> 0.117 220.1
ZnO (mp-2133) <1 0 1> <1 0 1> 0.123 157.2
CdTe (mp-406) <1 1 1> <0 0 1> 0.139 299.7
PbSe (mp-2201) <1 1 0> <1 1 0> 0.141 111.0
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.155 207.5
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.158 320.5
TiO2 (mp-390) <1 0 0> <1 0 0> 0.162 256.4
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.162 92.2
InSb (mp-20012) <1 1 1> <0 0 1> 0.163 299.7
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.163 192.3
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.164 345.9
CdS (mp-672) <1 0 0> <1 0 0> 0.166 85.5
CdWO4 (mp-19387) <1 1 1> <1 1 1> 0.169 261.6
GaN (mp-804) <1 0 0> <1 0 0> 0.172 85.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
206 97 110 0 0 0
97 206 110 0 0 0
110 110 230 0 0 0
0 0 0 45 0 0
0 0 0 0 45 0
0 0 0 0 0 55
Compliance Tensor Sij (10-12Pa-1)
7.1 -2 -2.4 0 0 0
-2 7.1 -2.4 0 0 0
-2.4 -2.4 6.7 0 0 0
0 0 0 22.4 0 0
0 0 0 0 22.4 0
0 0 0 0 0 18.2
Shear Modulus GV
51 GPa
Bulk Modulus KV
142 GPa
Shear Modulus GR
50 GPa
Bulk Modulus KR
141 GPa
Shear Modulus GVRH
50 GPa
Bulk Modulus KVRH
141 GPa
Elastic Anisotropy
0.06
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
112
U Values
--
Pseudopotentials
VASP PAW: Cu_pv Si
Final Energy/Atom
-4.4856 eV
Corrected Energy
-35.8845 eV
-35.8845 eV = -35.8845 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)