material

MnCoSb

ID:

mp-5318

DOI:

10.17188/1263348


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

Material Details

Final Magnetic Moment
3.016 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
-0.105 eV

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

Energy Above Hull / Atom
0.002 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
7.92 g/cm3

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

Decomposes To
CoSb + Mn
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
F43m [216]
Hall
F 4 2 3
Point Group
43m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 53001 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]
InAs (mp-20305) <1 0 0> <1 0 0> 0.001 305.4
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.003 305.4
Cu (mp-30) <1 0 0> <1 0 0> 0.003 169.7
Ni (mp-23) <1 1 0> <1 1 0> 0.005 191.9
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.006 271.5
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.009 305.4
C (mp-66) <1 1 0> <1 1 0> 0.012 144.0
Mg (mp-153) <1 1 1> <1 0 0> 0.014 271.5
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.015 176.3
GaP (mp-2490) <1 0 0> <1 0 0> 0.019 271.5
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.026 271.5
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.029 135.7
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.032 176.3
WS2 (mp-224) <1 1 0> <1 1 1> 0.036 235.1
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.038 169.7
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.040 135.7
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.041 96.0
GaN (mp-804) <1 0 0> <1 1 0> 0.044 335.9
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.046 305.4
Mg (mp-153) <0 0 1> <1 1 1> 0.046 235.1
Si (mp-149) <1 0 0> <1 0 0> 0.048 271.5
WS2 (mp-224) <1 1 1> <1 1 1> 0.049 235.1
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.053 271.5
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.054 271.5
AlN (mp-661) <0 0 1> <1 1 1> 0.063 58.8
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.064 144.0
SiC (mp-8062) <1 1 1> <1 1 1> 0.079 235.1
CdSe (mp-2691) <1 0 0> <1 0 0> 0.085 305.4
CsI (mp-614603) <1 0 0> <1 0 0> 0.087 305.4
SiC (mp-7631) <0 0 1> <1 1 1> 0.099 58.8
Ag (mp-124) <1 1 1> <1 0 0> 0.099 237.5
LiGaO2 (mp-5854) <0 1 0> <1 1 1> 0.106 293.9
SiC (mp-11714) <0 0 1> <1 1 1> 0.108 58.8
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.108 235.1
WS2 (mp-224) <0 0 1> <1 1 1> 0.109 235.1
GaSb (mp-1156) <1 0 0> <1 0 0> 0.118 305.4
BN (mp-984) <0 0 1> <1 1 0> 0.125 191.9
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.125 169.7
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.145 96.0
Te2W (mp-22693) <0 1 1> <1 1 0> 0.166 287.9
PbSe (mp-2201) <1 0 0> <1 0 0> 0.168 305.4
C (mp-48) <1 1 1> <1 1 1> 0.168 235.1
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.179 203.6
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.179 67.9
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.179 96.0
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.181 135.7
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.183 271.5
GaN (mp-804) <1 1 1> <1 0 0> 0.184 271.5
TePb (mp-19717) <1 0 0> <1 0 0> 0.185 169.7
Au (mp-81) <1 1 1> <1 0 0> 0.189 237.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
189 77 77 0 0 0
77 189 77 0 0 0
77 77 189 0 0 0
0 0 0 56 0 0
0 0 0 0 56 0
0 0 0 0 0 56
Compliance Tensor Sij (10-12Pa-1)
6.9 -2 -2 0 0 0
-2 6.9 -2 0 0 0
-2 -2 6.9 0 0 0
0 0 0 17.9 0 0
0 0 0 0 17.9 0
0 0 0 0 0 17.9
Shear Modulus GV
56 GPa
Bulk Modulus KV
114 GPa
Shear Modulus GR
56 GPa
Bulk Modulus KR
114 GPa
Shear Modulus GVRH
56 GPa
Bulk Modulus KVRH
114 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
MnSnAu (mp-22027) 0.0000 0.832 3
YbBiPd (mp-30466) 0.0000 0.000 3
LiMgP (mp-10178) 0.0000 0.377 3
USbRh (mp-10624) 0.0000 0.014 3
MnSnPt (mp-21418) 0.0000 0.048 3
NdH2 (mp-24096) 0.0000 0.000 2
HoH2 (mp-24152) 0.0000 0.000 2
Rb2Te (mp-441) 0.0000 0.000 2
Mg2Sn (mp-2343) 0.0000 0.000 2
PIr2 (mp-2082) 0.0000 0.000 2
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
-6.9051 eV
Corrected Energy
-20.9073 eV
Uncorrected energy = -20.7153 eV Composition-based energy adjustment (-0.192 eV/atom x 1.0 atoms) = -0.1920 eV Corrected energy = -20.9073 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 624133
  • 53001
  • 624126
Submitted by
User remarks:
  • Cobalt manganese antimonide (1/1/1)

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)