material

MgNi3C

ID:

mp-10700

DOI:

10.17188/1187303


Tags: Magnesium nickel carbide (1/3/1)

Material Details

Final Magnetic Moment
0.039 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
-0.137 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
6.38 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 77152 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]
GaSb (mp-1156) <1 1 0> <1 1 0> 0.001 164.2
ZnO (mp-2133) <1 0 1> <1 0 0> 0.001 217.8
Al (mp-134) <1 1 0> <1 1 0> 0.001 184.8
Al (mp-134) <1 0 0> <1 0 0> 0.001 130.7
PbSe (mp-2201) <1 1 0> <1 1 0> 0.002 164.2
MgO (mp-1265) <1 0 0> <1 0 0> 0.002 72.6
TiO2 (mp-390) <0 0 1> <1 0 0> 0.003 14.5
GaSe (mp-1943) <1 0 0> <1 0 0> 0.005 203.2
CdSe (mp-2691) <1 1 0> <1 1 0> 0.006 164.2
GaSe (mp-1943) <1 0 1> <1 0 0> 0.007 275.8
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.007 72.6
C (mp-48) <0 0 1> <1 1 1> 0.011 100.6
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.013 123.2
LaAlO3 (mp-2920) <1 1 1> <1 1 1> 0.014 125.7
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.015 75.4
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.018 184.8
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.020 130.7
SiC (mp-7631) <1 1 1> <1 0 0> 0.025 246.8
PbS (mp-21276) <1 0 0> <1 0 0> 0.036 72.6
NaCl (mp-22862) <1 1 0> <1 1 0> 0.046 184.8
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.047 25.1
NaCl (mp-22862) <1 0 0> <1 0 0> 0.050 130.7
SiC (mp-11714) <1 1 0> <1 1 0> 0.050 164.2
Te2Mo (mp-602) <1 1 1> <1 1 0> 0.052 287.4
SiC (mp-7631) <1 1 0> <1 1 0> 0.052 82.1
CdTe (mp-406) <1 1 1> <1 1 1> 0.053 75.4
SiC (mp-8062) <1 1 1> <1 1 1> 0.054 100.6
CdTe (mp-406) <1 1 0> <1 1 0> 0.054 61.6
SiC (mp-8062) <1 1 0> <1 1 0> 0.056 82.1
C (mp-48) <1 0 1> <1 0 0> 0.056 217.8
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.056 164.2
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.060 184.8
C (mp-66) <1 1 0> <1 1 0> 0.065 164.2
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.065 261.3
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.065 130.7
TePb (mp-19717) <1 1 1> <1 1 1> 0.066 75.4
TePb (mp-19717) <1 1 0> <1 1 0> 0.068 61.6
GaSe (mp-1943) <0 0 1> <1 0 0> 0.068 101.6
InSb (mp-20012) <1 1 1> <1 1 1> 0.068 75.4
SiC (mp-7631) <0 0 1> <1 1 1> 0.070 25.1
C (mp-66) <1 0 0> <1 0 0> 0.070 116.1
InSb (mp-20012) <1 1 0> <1 1 0> 0.070 61.6
SiC (mp-11714) <0 0 1> <1 1 1> 0.077 25.1
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.081 164.2
AlN (mp-661) <0 0 1> <1 1 1> 0.084 25.1
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.088 184.8
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.092 225.8
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.095 164.2
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.100 184.8
GaAs (mp-2534) <1 1 0> <1 1 0> 0.100 184.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
316 105 105 0 0 0
105 316 105 0 0 0
105 105 316 0 0 0
0 0 0 39 0 0
0 0 0 0 39 0
0 0 0 0 0 39
Compliance Tensor Sij (10-12Pa-1)
3.8 -0.9 -0.9 0 0 0
-0.9 3.8 -0.9 0 0 0
-0.9 -0.9 3.8 0 0 0
0 0 0 25.6 0 0
0 0 0 0 25.6 0
0 0 0 0 0 25.6
Shear Modulus GV
66 GPa
Bulk Modulus KV
176 GPa
Shear Modulus GR
52 GPa
Bulk Modulus KR
176 GPa
Shear Modulus GVRH
59 GPa
Bulk Modulus KVRH
176 GPa
Elastic Anisotropy
1.29
Poisson's Ratio
0.35

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CsKO3 (mp-984357) 0.0000 0.673 3
SmVO3 (mp-1099803) 0.0000 0.299 3
RbHoO3 (mp-975296) 0.0000 0.244 3
Mn3AlC (mp-4593) 0.0000 0.000 3
PrVO3 (mp-1069346) 0.0000 0.212 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
Sr3Sb2 (mp-1013583) 0.0000 0.378 2
Ni4N (mp-20839) 0.0000 2.019 2
Sr3P2 (mp-1013552) 0.0000 0.403 2
Ca3P2 (mp-1013547) 0.0000 0.146 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 Ni_pv C
Final Energy/Atom
-5.7702 eV
Corrected Energy
-28.8510 eV
-28.8510 eV = -28.8510 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 77152
Submitted by
User remarks:
  • Magnesium nickel 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)