material

GaSi3

ID:

mp-983359

DOI:

10.17188/1316491


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
0.477 eV

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

Energy Above Hull / Atom
0.477 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
4.05 g/cm3

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

Decomposes To
Ga + 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic
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]
SiC (mp-7631) <1 0 0> <1 0 0> -0.844 279.8
SiC (mp-11714) <1 0 1> <1 1 0> -0.802 226.1
Ga2O3 (mp-886) <1 0 1> <1 0 0> -0.507 279.8
SiC (mp-8062) <1 1 1> <1 0 0> -0.501 199.9
SiC (mp-7631) <0 0 1> <1 0 0> -0.498 199.9
SiC (mp-11714) <0 0 1> <1 0 0> -0.496 199.9
Te2Mo (mp-602) <0 0 1> <1 0 0> -0.452 199.9
LiGaO2 (mp-5854) <1 1 0> <1 0 0> -0.442 239.8
MoS2 (mp-1434) <1 0 1> <1 0 0> -0.371 279.8
GaN (mp-804) <1 0 0> <1 1 0> -0.353 169.6
YVO4 (mp-19133) <1 1 0> <1 0 0> -0.303 199.9
GaTe (mp-542812) <1 0 -1> <1 1 0> -0.291 226.1
AlN (mp-661) <1 0 0> <1 0 0> -0.289 279.8
GaTe (mp-542812) <0 0 1> <1 1 0> -0.262 226.1
BN (mp-984) <1 0 1> <1 1 0> -0.219 339.2
TiO2 (mp-2657) <1 0 0> <1 0 0> -0.183 319.8
AlN (mp-661) <1 0 1> <1 1 0> -0.131 282.6
AlN (mp-661) <0 0 1> <1 1 0> -0.103 169.6
Te2W (mp-22693) <1 0 0> <1 0 0> -0.095 199.9
LaF3 (mp-905) <0 0 1> <1 1 0> -0.068 226.1
BN (mp-984) <0 0 1> <1 1 0> -0.067 282.6
C (mp-48) <0 0 1> <1 1 0> -0.063 282.6
Mg (mp-153) <1 0 0> <1 1 0> -0.044 169.6
LiAlO2 (mp-3427) <1 1 0> <1 0 0> -0.043 239.8
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> -0.032 226.1
Mg (mp-153) <0 0 1> <1 0 0> -0.032 279.8
CdWO4 (mp-19387) <0 0 1> <1 1 1> -0.031 276.9
C (mp-48) <1 0 1> <1 1 0> -0.025 339.2
MoS2 (mp-1434) <0 0 1> <1 0 0> -0.015 279.8
WS2 (mp-224) <0 0 1> <1 0 0> -0.015 279.8
Te2Mo (mp-602) <1 0 1> <1 1 1> -0.007 276.9
Ni (mp-23) <1 0 0> <1 0 0> 0.000 159.9
Ni (mp-23) <1 1 1> <1 1 1> 0.000 276.9
InP (mp-20351) <1 0 0> <1 0 0> 0.001 319.8
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.001 319.8
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.001 79.9
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.002 319.8
Si (mp-149) <1 1 0> <1 1 0> 0.002 169.6
Si (mp-149) <1 1 1> <1 1 1> 0.002 207.7
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.003 359.7
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.003 169.6
Te2W (mp-22693) <1 0 1> <1 0 0> 0.003 199.9
GaN (mp-804) <0 0 1> <1 1 1> 0.003 276.9
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.004 207.7
TiO2 (mp-390) <0 0 1> <1 0 0> 0.014 359.7
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.016 169.6
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.019 199.9
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.019 319.8
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.038 69.2
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.039 69.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
-7 132 132 0 0 0
132 -7 132 0 0 0
132 132 -7 0 0 0
-0 0 0 7 0 -0
-0 -0 0 0 7 -0
0 0 0 0 -0 7
Compliance Tensor Sij (10-12Pa-1)
-3.5 3.7 3.7 0 0 0
3.7 -3.5 3.7 0 0 0
3.7 3.7 -3.5 0 0 0
0 0 0 134.6 0 0
0 0 0 0 134.6 0
0 0 0 0 0 134.6
Shear Modulus GV
-23 GPa
Bulk Modulus KV
86 GPa
Shear Modulus GR
13 GPa
Bulk Modulus KR
86 GPa
Shear Modulus GVRH
-5 GPa
Bulk Modulus KVRH
86 GPa
Elastic Anisotropy
-13.70
Poisson's Ratio
0.53

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Ga_d Si
Final Energy/Atom
-4.3499 eV
Corrected Energy
-17.3996 eV
-17.3996 eV = -17.3996 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)