material

MgCo3C
ID:

mp-20424
DOI:

10.17188/1195549

Tags: Cobalt magnesium carbide (3/1/1)

Material Details

Final Magnetic Moment
1.040 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
FM
Formation Energy / Atom
-0.070 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
6.56 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 76790 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.

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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]
Au (mp-81) <1 1 0> <1 1 0> 0.005 222.0
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.005 128.4
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.005 128.4
Ge (mp-32) <1 1 1> <1 1 1> 0.006 173.0
InAs (mp-20305) <1 1 0> <1 1 0> 0.012 161.5
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.014 161.5
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.014 114.2
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.015 356.8
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.016 228.4
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.020 161.5
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.024 114.2
SiC (mp-11714) <1 0 0> <1 1 0> 0.024 282.6
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.024 228.4
InP (mp-20351) <1 0 0> <1 0 0> 0.026 71.4
Te2Mo (mp-602) <1 1 0> <1 1 0> 0.026 282.6
BN (mp-984) <1 0 1> <1 1 1> 0.026 222.5
SiC (mp-11714) <0 0 1> <1 1 1> 0.029 24.7
SiC (mp-7631) <1 0 0> <1 1 0> 0.029 141.3
SiC (mp-7631) <0 0 1> <1 1 1> 0.034 24.7
TePb (mp-19717) <1 1 1> <1 1 1> 0.038 74.2
TePb (mp-19717) <1 1 0> <1 1 0> 0.038 60.6
GaAs (mp-2534) <1 1 1> <1 1 1> 0.039 173.0
C (mp-66) <1 1 0> <1 1 0> 0.041 161.5
C (mp-66) <1 0 0> <1 0 0> 0.043 114.2
Ag (mp-124) <1 1 0> <1 1 0> 0.046 222.0
SiC (mp-8062) <1 1 1> <1 1 1> 0.049 98.9
SiC (mp-8062) <1 1 0> <1 1 0> 0.049 80.7
SiC (mp-7631) <1 1 0> <1 1 0> 0.055 80.7
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.055 222.0
SiC (mp-11714) <1 1 0> <1 1 0> 0.059 161.5
NaCl (mp-22862) <1 1 0> <1 1 0> 0.061 181.7
NaCl (mp-22862) <1 0 0> <1 0 0> 0.064 128.4
ZnO (mp-2133) <1 1 0> <1 1 0> 0.065 60.6
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.075 173.0
PbS (mp-21276) <1 0 0> <1 0 0> 0.084 71.4
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.096 128.4
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.112 161.5
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.112 181.7
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.118 128.4
SiC (mp-7631) <1 1 1> <1 0 0> 0.121 242.6
GaTe (mp-542812) <1 0 -1> <1 1 0> 0.128 302.8
Mg (mp-153) <0 0 1> <1 0 0> 0.140 157.0
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.141 222.5
SiC (mp-11714) <1 0 1> <1 1 0> 0.143 161.5
Te2Mo (mp-602) <1 1 1> <1 1 0> 0.147 282.6
GaSe (mp-1943) <0 0 1> <1 0 0> 0.149 99.9
CdSe (mp-2691) <1 1 0> <1 1 0> 0.158 161.5
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.158 214.1
CdS (mp-672) <1 0 0> <1 1 0> 0.160 343.1
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.160 214.1
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
393 100 100 0 0 0
100 393 100 0 0 0
100 100 393 0 0 0
0 0 0 95 0 0
0 0 0 0 95 0
0 0 0 0 0 95
Compliance Tensor Sij (10-12Pa-1)
2.8 -0.6 -0.6 0 0 0
-0.6 2.8 -0.6 0 0 0
-0.6 -0.6 2.8 0 0 0
0 0 0 10.6 0 0
0 0 0 0 10.6 0
0 0 0 0 0 10.6
Shear Modulus GV
116 GPa
Bulk Modulus KV
198 GPa
Shear Modulus GR
110 GPa
Bulk Modulus KR
198 GPa
Shear Modulus GVRH
113 GPa
Bulk Modulus KVRH
198 GPa
Elastic Anisotropy
0.23
Poisson's Ratio
0.26

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
EuSbO3 (mp-976284) 0.0000 0.215 3
AcCrO3 (mp-866647) 0.0000 0.000 3
SrIrO3 (mp-1016848) 0.0000 0.142 3
Nd3GaC (mp-10280) 0.0000 1.507 3
CsCdF3 (mp-8399) 0.0000 0.000 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
Mn4N (mp-505622) 0.0000 0.000 2
Ba3N2 (mp-1013528) 0.0000 0.683 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: Mg_pv Co C
Final Energy/Atom
-6.5003 eV
Corrected Energy
-32.5017 eV
-32.5017 eV = -32.5017 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 76790
Submitted by
User remarks:
  • Cobalt magnesium 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)