material

Mn2CrCo

ID:

mp-864955

DOI:

10.17188/1310273


Material Details

Final Magnetic Moment
4.857 μB

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

Magnetic Ordering
Ferri
Formation Energy / Atom
-0.044 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
7.72 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
Fm3m [225]
Hall
-F 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
GaAs (mp-2534) <1 0 0> <1 0 0> 0.000 33.1
GaAs (mp-2534) <1 1 0> <1 1 0> 0.000 46.8
GaAs (mp-2534) <1 1 1> <1 1 1> 0.000 57.3
AlN (mp-661) <0 0 1> <1 1 1> 0.000 229.0
InSb (mp-20012) <1 1 0> <1 1 0> 0.002 187.0
InSb (mp-20012) <1 1 1> <1 1 1> 0.002 229.0
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.004 33.1
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.004 46.8
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.005 57.3
CdTe (mp-406) <1 1 0> <1 1 0> 0.006 187.0
CdTe (mp-406) <1 1 1> <1 1 1> 0.007 229.0
Ge (mp-32) <1 0 0> <1 0 0> 0.014 33.1
Ge (mp-32) <1 1 0> <1 1 0> 0.015 46.8
Ge (mp-32) <1 1 1> <1 1 1> 0.015 57.3
MgO (mp-1265) <1 1 0> <1 1 0> 0.016 280.5
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.023 229.0
LiF (mp-1138) <1 1 1> <1 0 0> 0.031 231.4
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.036 231.4
Ni (mp-23) <1 1 0> <1 1 0> 0.037 140.3
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.039 93.5
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.050 231.4
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.051 231.4
LiF (mp-1138) <1 0 0> <1 0 0> 0.051 33.1
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.052 229.0
LiF (mp-1138) <1 1 0> <1 1 0> 0.054 46.8
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.056 140.3
GaN (mp-804) <0 0 1> <1 1 1> 0.059 171.8
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.063 66.1
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.067 93.5
KCl (mp-23193) <1 0 0> <1 0 0> 0.070 165.3
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.073 140.3
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.075 264.5
C (mp-48) <0 0 1> <1 1 0> 0.076 280.5
Cu (mp-30) <1 0 0> <1 0 0> 0.080 66.1
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.080 165.3
AlN (mp-661) <1 0 1> <1 0 0> 0.086 198.3
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.099 264.5
Al (mp-134) <1 0 0> <1 0 0> 0.114 33.1
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.117 327.3
Al (mp-134) <1 1 0> <1 1 0> 0.120 46.8
MgO (mp-1265) <1 0 0> <1 0 0> 0.121 165.3
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.127 93.5
TiO2 (mp-390) <0 0 1> <1 0 0> 0.130 132.2
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.136 187.0
BN (mp-984) <0 0 1> <1 0 0> 0.140 264.5
SiC (mp-7631) <0 0 1> <1 1 0> 0.147 233.8
SiC (mp-11714) <0 0 1> <1 1 0> 0.151 233.8
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.151 165.3
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.155 46.8
SiC (mp-8062) <1 1 1> <1 1 1> 0.168 229.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
254 104 104 0 0 0
104 254 104 0 0 0
104 104 254 0 0 0
0 0 0 116 0 0
0 0 0 0 116 0
0 0 0 0 0 116
Compliance Tensor Sij (10-12Pa-1)
5.2 -1.5 -1.5 0 0 0
-1.5 5.2 -1.5 0 0 0
-1.5 -1.5 5.2 0 0 0
0 0 0 8.6 0 0
0 0 0 0 8.6 0
0 0 0 0 0 8.6
Shear Modulus GV
100 GPa
Bulk Modulus KV
154 GPa
Shear Modulus GR
95 GPa
Bulk Modulus KR
154 GPa
Shear Modulus GVRH
97 GPa
Bulk Modulus KVRH
154 GPa
Elastic Anisotropy
0.23
Poisson's Ratio
0.24

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiMgSnPt (mp-11806) 0.0000 0.000 4
LiMgSbPt (mp-571584) 0.0000 0.080 4
TiFeCoAs (mp-998974) 0.0000 0.146 4
LiMgSnAu (mp-7554) 0.0000 0.063 4
MnGaFeCo (mp-999552) 0.0000 0.045 4
Yb3Re (mp-980049) 0.0000 0.543 2
ReP3 (mp-974565) 0.0000 0.815 2
Rb3Sn (mp-974789) 0.0000 0.150 2
Li3Nd (mp-976264) 0.0000 0.196 2
ZnSn3 (mp-980905) 0.0000 0.131 2
TiSiTc2 (mp-865669) 0.0000 0.000 3
Gd2IrPd (mp-866029) 0.0000 0.000 3
YMgZn2 (mp-865515) 0.0000 0.000 3
LaPrHg2 (mp-973887) 0.0000 0.002 3
Yb2LiIr (mp-864759) 0.0000 0.000 3
Ta (mp-50) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.153 1
Cr (mp-90) 0.0000 0.000 1
I (mp-684663) 0.0000 0.455 1
Tl (mp-39) 0.0000 0.000 1
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 Cr_pv Co
Final Energy/Atom
-8.8103 eV
Corrected Energy
-35.2411 eV
-35.2411 eV = -35.2411 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)