material

MnCo2Sb
ID:

mp-5396
DOI:

10.17188/1263612

Tags: Cobalt manganese antimonide (2/1/1)

Material Details

Final Magnetic Moment
6.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
FM
Formation Energy / Atom
-0.097 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
8.95 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

Electronic Structure

Topological data for ICSD ID 53002 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]
MgO (mp-1265) <1 0 0> <1 0 0> 0.001 36.3
ZnO (mp-2133) <1 0 1> <1 0 0> 0.001 217.7
MgO (mp-1265) <1 1 0> <1 1 0> 0.001 51.3
TiO2 (mp-390) <0 0 1> <1 0 0> 0.002 72.6
KCl (mp-23193) <1 0 0> <1 0 0> 0.003 326.5
GaN (mp-804) <0 0 1> <1 1 1> 0.003 62.8
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.009 72.6
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.010 102.6
NaCl (mp-22862) <1 0 0> <1 0 0> 0.015 290.2
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.026 153.9
PbS (mp-21276) <1 0 0> <1 0 0> 0.031 36.3
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.032 145.1
ZnO (mp-2133) <0 0 1> <1 1 1> 0.032 251.4
PbS (mp-21276) <1 1 0> <1 1 0> 0.033 51.3
PbS (mp-21276) <1 1 1> <1 1 1> 0.034 62.8
C (mp-48) <0 0 1> <1 1 1> 0.036 62.8
SiC (mp-11714) <0 0 1> <1 0 0> 0.036 290.2
SiC (mp-7631) <0 0 1> <1 0 0> 0.036 290.2
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.041 145.1
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.044 205.2
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.046 251.4
Cu (mp-30) <1 1 0> <1 1 0> 0.057 205.2
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.069 307.8
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.076 217.7
Ni (mp-23) <1 0 0> <1 1 0> 0.086 256.5
Al (mp-134) <1 0 0> <1 0 0> 0.097 145.1
Al (mp-134) <1 1 0> <1 1 0> 0.104 205.2
Al (mp-134) <1 1 1> <1 1 1> 0.107 251.4
MgO (mp-1265) <1 1 1> <1 0 0> 0.113 254.0
ZnO (mp-2133) <1 0 0> <1 1 1> 0.126 314.2
Ag (mp-124) <1 0 0> <1 0 0> 0.137 290.2
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.140 153.9
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.203 362.8
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.216 326.5
Ni (mp-23) <1 1 0> <1 1 0> 0.235 51.3
Ni (mp-23) <1 1 1> <1 1 1> 0.242 62.8
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> 0.259 254.0
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.284 290.2
Mg (mp-153) <1 0 0> <1 0 0> 0.300 181.4
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.302 205.2
Au (mp-81) <1 1 1> <1 0 0> 0.310 181.4
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.328 181.4
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.329 153.9
C (mp-66) <1 0 0> <1 0 0> 0.331 326.5
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.337 362.8
InP (mp-20351) <1 0 0> <1 0 0> 0.340 36.3
Ag (mp-124) <1 1 1> <1 0 0> 0.345 181.4
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.351 290.2
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.358 290.2
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.365 108.8
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
215 118 118 0 0 0
118 215 118 0 0 0
118 118 215 0 0 0
0 0 0 97 0 0
0 0 0 0 97 0
0 0 0 0 0 97
Compliance Tensor Sij (10-12Pa-1)
7.6 -2.7 -2.7 0 0 0
-2.7 7.6 -2.7 0 0 0
-2.7 -2.7 7.6 0 0 0
0 0 0 10.3 0 0
0 0 0 0 10.3 0
0 0 0 0 0 10.3
Shear Modulus GV
78 GPa
Bulk Modulus KV
150 GPa
Shear Modulus GR
69 GPa
Bulk Modulus KR
150 GPa
Shear Modulus GVRH
73 GPa
Bulk Modulus KVRH
150 GPa
Elastic Anisotropy
0.59
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiAg2Ge (mp-9472) 0.0000 0.005 3
ZrInNi2 (mp-20744) 0.0000 0.000 3
CuNi2Sn (mp-30592) 0.0000 0.044 3
TbSnPd2 (mp-5385) 0.0000 0.000 3
TiFe2Sn (mp-19963) 0.0000 0.000 3
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSnAu (mp-7554) 0.0000 0.088 4
VFeCoGe (mp-1063914) 0.0000 0.000 4
LiMgSbPd (mp-10179) 0.0000 0.096 4
LiMgSnPt (mp-11806) 0.0000 0.000 4
Mn3Si (mp-20211) 0.0000 0.000 2
NaIn (mp-20628) 0.0000 0.000 2
NdMg3 (mp-1787) 0.0000 0.000 2
AlFe3 (mp-2018) 0.0000 0.004 2
K3Sb (mp-10159) 0.0000 0.028 2
Sr (mp-95) 0.0000 0.013 1
Yb (mp-71) 0.0000 0.017 1
Fe (mp-13) 0.0000 0.000 1
Nb (mp-75) 0.0000 0.000 1
Li (mp-135) 0.0000 0.005 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 Co Sb
Final Energy/Atom
-6.9735 eV
Corrected Energy
-28.0860 eV
Uncorrected energy = -27.8940 eV Composition-based energy adjustment (-0.192 eV/atom x 1.0 atoms) = -0.1920 eV Corrected energy = -28.0860 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 624129
  • 53002
Submitted by
User remarks:
  • Cobalt manganese antimonide (2/1/1)

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)