material

Mn3GaC
ID:

mp-21313
DOI:

10.17188/1196736

Tags: Gallium manganese carbide (1/3/1)

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
AFM
Formation Energy / Atom
-0.121 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
7.23 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 23586 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD†
Crossing Type
Point
* Semimetal
† Enforced Semimetal with Fermi point 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]
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.001 72.8
PbSe (mp-2201) <1 1 0> <1 1 0> 0.001 164.6
ZnO (mp-2133) <1 0 1> <1 0 0> 0.003 218.3
GaSb (mp-1156) <1 1 0> <1 1 0> 0.009 164.6
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.010 123.5
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.010 75.6
Al (mp-134) <1 1 0> <1 1 0> 0.011 185.2
LaAlO3 (mp-2920) <1 1 1> <1 1 1> 0.011 126.0
Al (mp-134) <1 0 0> <1 0 0> 0.012 131.0
GaSe (mp-1943) <1 0 0> <1 0 0> 0.012 203.7
MgO (mp-1265) <1 0 0> <1 0 0> 0.015 72.8
TiO2 (mp-390) <0 0 1> <1 0 0> 0.019 14.6
CdSe (mp-2691) <1 1 0> <1 1 0> 0.024 164.6
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.031 25.2
C (mp-48) <0 0 1> <1 1 1> 0.035 100.8
CdTe (mp-406) <1 1 1> <1 1 1> 0.036 75.6
CdTe (mp-406) <1 1 0> <1 1 0> 0.037 61.7
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.043 185.2
C (mp-48) <1 0 1> <1 0 0> 0.045 218.3
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.046 131.0
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.048 185.2
InSb (mp-20012) <1 1 1> <1 1 1> 0.051 75.6
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.052 131.0
InSb (mp-20012) <1 1 0> <1 1 0> 0.052 61.7
SiC (mp-7631) <1 1 1> <1 0 0> 0.063 247.4
AlN (mp-661) <0 0 1> <1 1 1> 0.066 25.2
PbS (mp-21276) <1 0 0> <1 0 0> 0.081 72.8
GaAs (mp-2534) <1 1 0> <1 1 0> 0.082 185.2
GaAs (mp-2534) <1 0 0> <1 0 0> 0.089 131.0
NaCl (mp-22862) <1 1 0> <1 1 0> 0.095 185.2
SiC (mp-11714) <1 1 0> <1 1 0> 0.102 164.6
NaCl (mp-22862) <1 0 0> <1 0 0> 0.103 131.0
Cu (mp-30) <1 1 0> <1 1 0> 0.104 164.6
SiC (mp-7631) <1 1 0> <1 1 0> 0.105 82.3
SiC (mp-8062) <1 1 1> <1 1 1> 0.108 100.8
SiC (mp-8062) <1 1 0> <1 1 0> 0.111 82.3
Cu (mp-30) <1 0 0> <1 0 0> 0.112 116.4
Te2Mo (mp-602) <1 1 1> <1 1 0> 0.116 288.1
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.121 164.6
C (mp-48) <1 1 1> <1 0 0> 0.124 334.7
C (mp-66) <1 1 0> <1 1 0> 0.126 164.6
TePb (mp-19717) <1 1 1> <1 1 1> 0.127 75.6
TePb (mp-19717) <1 1 0> <1 1 0> 0.130 61.7
GaSe (mp-1943) <0 0 1> <1 0 0> 0.131 101.9
DyScO3 (mp-31120) <0 1 0> <1 1 1> 0.131 302.5
SiC (mp-7631) <0 0 1> <1 1 1> 0.133 25.2
C (mp-66) <1 0 0> <1 0 0> 0.136 116.4
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.138 276.5
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.144 164.6
SiC (mp-11714) <0 0 1> <1 1 1> 0.145 25.2
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
434 96 96 0 0 0
96 434 96 0 0 0
96 96 434 0 0 0
0 0 0 89 0 0
0 0 0 0 89 0
0 0 0 0 0 89
Compliance Tensor Sij (10-12Pa-1)
2.5 -0.5 -0.5 0 0 0
-0.5 2.5 -0.5 0 0 0
-0.5 -0.5 2.5 0 0 0
0 0 0 11.3 0 0
0 0 0 0 11.3 0
0 0 0 0 0 11.3
Shear Modulus GV
121 GPa
Bulk Modulus KV
208 GPa
Shear Modulus GR
110 GPa
Bulk Modulus KR
208 GPa
Shear Modulus GVRH
115 GPa
Bulk Modulus KVRH
208 GPa
Elastic Anisotropy
0.51
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sc3InN (mp-31055) 0.0000 0.000 3
Co3SnC (mp-20679) 0.0000 0.058 3
DyBPd3 (mp-10060) 0.0000 0.111 3
Sc3BPb (mp-10133) 0.0000 0.000 3
ZnNi3C (mp-16290) 0.0000 0.042 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
Ba3Sb2 (mp-1013582) 0.0000 0.416 2
Ca3Bi2 (mp-1013735) 0.0000 0.363 2
Ba3N2 (mp-1013528) 0.0000 0.683 2
Ca3N2 (mp-1013524) 0.0000 0.511 2
Ca3As2 (mp-1096854) 0.0000 0.363 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: Mn_pv Ga_d C
Final Energy/Atom
-8.0687 eV
Corrected Energy
-80.6869 eV
-80.6869 eV = -80.6869 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 617913
  • 23586
  • 617912
  • 617914
  • 76845
Submitted by
User remarks:
  • Gallium manganese carbide (1/3/1)

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)