material

Y3GaC
ID:

mp-10601
DOI:

10.17188/1187219

Tags: Yttrium gallium carbide (3/1/1)

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
NM
Formation Energy / Atom
-0.479 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
5.01 g/cm3

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

Decomposes To
Stable
Band Gap
0.089 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 56396 from Topological Materials Database
Topological Classification
SM*
Subclassification
ES†
Crossing Type
Line
* Semimetal
† Enforced Semimetal with Line or Plane degeneracy

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]
C (mp-66) <1 1 1> <1 1 1> 0.000 287.6
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.000 164.4
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.001 287.6
GaSe (mp-1943) <0 0 1> <1 1 1> 0.002 164.4
InP (mp-20351) <1 1 0> <1 1 0> 0.006 100.7
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.019 302.0
C (mp-48) <0 0 1> <1 1 1> 0.023 164.4
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.027 164.4
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.032 213.5
InAs (mp-20305) <1 0 0> <1 0 0> 0.033 189.8
Al (mp-134) <1 0 0> <1 0 0> 0.034 213.5
Cu (mp-30) <1 0 0> <1 0 0> 0.044 118.6
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.045 189.8
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.048 118.6
Si (mp-149) <1 0 0> <1 0 0> 0.054 118.6
CdS (mp-672) <1 0 1> <1 0 0> 0.061 355.9
CdS (mp-672) <1 1 0> <1 1 0> 0.068 100.7
TePb (mp-19717) <1 0 0> <1 0 0> 0.069 213.5
Cu (mp-30) <1 1 0> <1 1 0> 0.082 201.3
SiC (mp-8062) <1 0 0> <1 0 0> 0.084 94.9
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.084 123.3
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.085 123.3
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.086 213.5
BN (mp-984) <0 0 1> <1 0 0> 0.099 189.8
SiC (mp-8062) <1 1 0> <1 1 0> 0.101 302.0
ZnO (mp-2133) <0 0 1> <1 1 1> 0.102 123.3
C (mp-66) <1 1 0> <1 1 0> 0.114 201.3
ZrO2 (mp-2858) <1 0 -1> <1 1 1> 0.115 328.7
PbS (mp-21276) <1 1 0> <1 1 0> 0.116 100.7
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.130 284.7
GaN (mp-804) <1 0 0> <1 0 0> 0.130 284.7
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.134 287.6
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.136 302.0
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.137 189.8
Mg (mp-153) <1 0 0> <1 0 0> 0.139 284.7
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.149 123.3
KCl (mp-23193) <1 1 1> <1 1 1> 0.157 287.6
InP (mp-20351) <1 0 0> <1 1 1> 0.169 287.6
LiF (mp-1138) <1 0 0> <1 0 0> 0.172 213.5
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.187 134.2
ZnO (mp-2133) <1 1 0> <1 1 0> 0.198 268.4
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.205 268.4
GaN (mp-804) <0 0 1> <1 1 0> 0.208 134.2
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.211 268.4
CdSe (mp-2691) <1 0 0> <1 0 0> 0.212 189.8
LaF3 (mp-905) <1 0 0> <1 0 0> 0.214 213.5
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.225 213.5
MgO (mp-1265) <1 1 1> <1 1 1> 0.236 123.3
MgO (mp-1265) <1 1 0> <1 1 0> 0.239 100.7
SrTiO3 (mp-4651) <1 0 1> <1 1 0> 0.245 268.4
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
176 31 31 0 0 0
31 176 31 0 0 0
31 31 176 0 0 0
0 0 0 59 0 0
0 0 0 0 59 0
0 0 0 0 0 59
Compliance Tensor Sij (10-12Pa-1)
6 -0.9 -0.9 0 0 0
-0.9 6 -0.9 0 0 0
-0.9 -0.9 6 0 0 0
0 0 0 17 0 0
0 0 0 0 17 0
0 0 0 0 0 17
Shear Modulus GV
64 GPa
Bulk Modulus KV
79 GPa
Shear Modulus GR
64 GPa
Bulk Modulus KR
79 GPa
Shear Modulus GVRH
64 GPa
Bulk Modulus KVRH
79 GPa
Elastic Anisotropy
0.05
Poisson's Ratio
0.18

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
BeGaO3 (mp-984722) 0.0000 1.083 3
VHgO3 (mp-1016938) 0.0000 0.288 3
CdOsO3 (mp-1016882) 0.0000 0.360 3
CaIrO3 (mp-1016872) 0.0000 0.307 3
NaTaO3 (mp-4170) 0.0000 0.015 3
Ba2VFeO6 (mp-1096778) 0.0000 2.272 4
Ba2ScSbO6 (mp-20709) 0.0000 2.196 4
Ba2YbSbO6 (mp-14223) 0.0000 1.746 4
Ba2YSbO6 (mp-14226) 0.0000 2.078 4
Ba2NbFeO6 (mp-1096853) 0.0000 2.945 4
Fe4N (mp-535) 0.0000 0.070 2
Ni4N (mp-20839) 0.0000 2.019 2
Ba3Bi2 (mp-1013736) 0.0000 0.386 2
Sr3As2 (mp-1013559) 0.0000 0.371 2
Ba3As2 (mp-1013560) 0.0000 0.414 2
BaLaMgBiO6 (mp-41414) 0.0488 0.096 5
BaLaMgNbO6 (mp-39288) 0.0712 0.090 5
SrLaNbZnO6 (mp-41918) 0.0665 0.126 5
SrLaMnCoO6 (mp-40761) 0.0404 0.253 5
Sr6Ca2MnFe7O24 (mp-1075969) 0.0482 0.021 5
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) 0.7380 0.065 6
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: Y_sv Ga_d C
Final Energy/Atom
-6.8094 eV
Corrected Energy
-34.0471 eV
-34.0471 eV = -34.0471 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 56396
Submitted by
User remarks:
  • Yttrium gallium carbide (3/1/1)

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)