material

GaSi3

ID:

mp-983359

DOI:

10.17188/1316491


Material Details

Final Magnetic Moment
0.001 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
NM
Formation Energy / Atom
0.519 eV

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

Energy Above Hull / Atom
0.519 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
Si + Ga
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

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NdSmHg2 (mp-975049) 0.0000 0.000 3
Ti2CuTc (mp-972217) 0.0000 0.007 3
LiSc2Os (mp-862887) 0.0000 0.000 3
Yb2CdIn (mp-866175) 0.0000 0.000 3
Pm2SiHg (mp-866204) 0.0000 0.000 3
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSnAu (mp-7554) 0.0000 0.058 4
LiMgSbPt (mp-571584) 0.0000 0.051 4
LiMgSbPd (mp-10179) 0.0000 0.090 4
LiMgSnPt (mp-11806) 0.0000 0.000 4
GdF3 (mp-972965) 0.0000 0.000 2
Li3Th (mp-977239) 0.0000 0.416 2
SmTa3 (mp-972514) 0.0000 0.481 2
Re3Sb (mp-974417) 0.0000 0.585 2
Mn3Ge (mp-865027) 0.0000 0.000 2
Br (mp-673171) 0.0000 0.630 1
Ti (mp-73) 0.0000 0.112 1
I (mp-684663) 0.0000 0.446 1
Cr (mp-90) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.139 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ga_d Si
Final Energy/Atom
-4.3598 eV
Corrected Energy
-17.2262 eV
Uncorrected energy = -17.4392 eV Composition-based energy adjustment (0.071 eV/atom x 3.0 atoms) = 0.2130 eV Corrected energy = -17.2262 eV

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)