material

Mn3ZnC

ID:

mp-2930

DOI:

10.17188/1203665


Tags: Manganese zinc carbide (3/1/1)

Material Details

Final Magnetic Moment
7.021 μB

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

Magnetic Ordering
FiM
Formation Energy / Atom
-0.030 eV

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

Energy Above Hull / Atom
0.039 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
6.91 g/cm3

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

Decomposes To
Zn + Mn23C6 + C
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

Band Structure

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

sign indicates spin ↑ ↓

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]
LaF3 (mp-905) <0 0 1> <1 1 1> 0.001 182.1
Ni (mp-23) <1 1 0> <1 1 0> 0.002 191.2
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.003 297.4
BN (mp-984) <0 0 1> <1 1 1> 0.003 104.1
Si (mp-149) <1 1 0> <1 1 0> 0.015 42.5
Si (mp-149) <1 0 0> <1 0 0> 0.016 30.0
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.017 233.7
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.019 42.5
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.019 315.4
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.019 30.0
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.022 191.2
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.025 255.3
ZrO2 (mp-2858) <1 1 -1> <1 1 0> 0.027 318.6
TbScO3 (mp-31119) <1 1 1> <1 0 0> 0.031 285.4
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.032 225.3
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.040 42.5
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.041 165.2
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.043 63.7
SiC (mp-7631) <1 0 1> <1 0 0> 0.045 240.3
WS2 (mp-224) <1 0 1> <1 1 0> 0.051 276.1
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.052 127.4
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.059 182.1
WS2 (mp-224) <1 1 0> <1 1 0> 0.068 233.7
GaP (mp-2490) <1 1 0> <1 1 0> 0.068 42.5
GaP (mp-2490) <1 0 0> <1 0 0> 0.070 30.0
Te2W (mp-22693) <0 0 1> <1 0 0> 0.070 330.4
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.077 255.3
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.077 150.2
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.079 225.3
DyScO3 (mp-31120) <1 1 1> <1 0 0> 0.093 285.4
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.096 63.7
Te2W (mp-22693) <0 1 0> <1 0 0> 0.103 270.4
MoS2 (mp-1434) <1 1 1> <1 1 0> 0.105 233.7
Mg (mp-153) <1 0 0> <1 1 0> 0.106 148.7
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.112 135.2
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.116 254.9
Mg (mp-153) <0 0 1> <1 1 1> 0.117 26.0
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.117 191.2
WS2 (mp-224) <1 1 1> <1 1 1> 0.118 78.0
InP (mp-20351) <1 1 1> <1 1 1> 0.120 182.1
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.121 135.2
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.130 42.5
MgO (mp-1265) <1 1 0> <1 1 0> 0.133 233.7
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.134 30.0
BN (mp-984) <1 1 0> <1 1 0> 0.135 169.9
LiF (mp-1138) <1 1 0> <1 1 0> 0.136 191.2
LiF (mp-1138) <1 0 0> <1 0 0> 0.140 135.2
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.146 52.0
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.161 169.9
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.162 225.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
307 134 135 0 0 0
134 307 135 0 0 0
135 135 309 0 0 0
0 0 0 62 0 0
0 0 0 0 62 0
0 0 0 0 0 62
Compliance Tensor Sij (10-12Pa-1)
4.4 -1.3 -1.3 0 0 0
-1.3 4.4 -1.3 0 0 0
-1.3 -1.3 4.4 0 0 0
0 0 0 16.1 0 0
0 0 0 0 16.1 0
0 0 0 0 0 16.1
Shear Modulus GV
72 GPa
Bulk Modulus KV
192 GPa
Shear Modulus GR
70 GPa
Bulk Modulus KR
192 GPa
Shear Modulus GVRH
71 GPa
Bulk Modulus KVRH
192 GPa
Elastic Anisotropy
0.13
Poisson's Ratio
0.34

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Mn3PtN (mp-7070) 0.0000 0.001 3
ErBRh3 (mp-3769) 0.0000 0.000 3
Yb3PbO (mp-11652) 0.0000 0.000 3
Sm3TlC (mp-10606) 0.0000 0.000 3
K3IO (mp-28171) 0.0000 0.000 3
Ba2VFeO6 (mp-1096778) 0.0000 2.427 4
Ba2ScSbO6 (mp-20709) 0.0000 2.193 4
Ba2YbSbO6 (mp-14223) 0.0000 1.748 4
Ba2YSbO6 (mp-14226) 0.0000 2.084 4
Ba2NbFeO6 (mp-1096853) 0.0000 2.746 4
Fe4N (mp-535) 0.0000 0.288 2
Sr3Sb2 (mp-1013583) 0.0000 0.379 2
Ni4N (mp-20839) 0.0000 2.017 2
Sr3P2 (mp-1013552) 0.0000 0.403 2
Ca3P2 (mp-1013547) 0.0000 0.148 2
BaLaMgBiO6 (mp-41414) 0.0488 0.095 5
BaLaMgNbO6 (mp-39288) 0.0712 0.090 5
SrLaNbZnO6 (mp-41918) 0.0665 0.126 5
SrLaMnCoO6 (mp-40761) 0.0404 0.007 5
Sr6Ca2MnFe7O24 (mp-1075969) 0.0482 0.021 5
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) 0.7380 0.036 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: C Mn_pv Zn
Final Energy/Atom
-7.6245 eV
Corrected Energy
-38.1224 eV
-38.1224 eV = -38.1224 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 150829
  • 77154
  • 618284
Submitted by
User remarks:
  • Manganese zinc 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)