material

Mn2CoSi
ID:

mp-13082
DOI:

10.17188/1189373

Tags: Manganese cobalt silicon (2/1/1)

Material Details

Final Magnetic Moment
2.996 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
-0.370 eV

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

Energy Above Hull / Atom
0.007 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
7.34 g/cm3

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

Decomposes To
Mn3Si + MnCo2Si
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

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]
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.000 164.5
MgO (mp-1265) <1 1 1> <1 1 1> 0.002 219.3
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.004 219.3
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.005 158.3
Ag (mp-124) <1 1 0> <1 1 0> 0.005 268.6
GaSe (mp-1943) <0 0 1> <1 1 1> 0.006 164.5
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.009 158.3
InP (mp-20351) <1 0 0> <1 0 0> 0.011 284.9
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.022 284.9
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.025 164.5
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.026 95.0
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.034 63.3
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.035 63.3
C (mp-48) <0 0 1> <1 1 1> 0.038 164.5
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.038 134.3
Au (mp-81) <1 1 0> <1 1 0> 0.051 268.6
C (mp-66) <1 0 0> <1 0 0> 0.064 63.3
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.082 190.0
Au (mp-81) <1 0 0> <1 0 0> 0.090 158.3
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.109 31.7
PbS (mp-21276) <1 0 0> <1 0 0> 0.111 284.9
BN (mp-984) <1 0 1> <1 1 0> 0.113 179.1
ZnO (mp-2133) <1 1 1> <1 1 0> 0.116 313.4
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.126 284.9
CdS (mp-672) <1 0 0> <1 1 0> 0.134 313.4
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.152 63.3
ZnO (mp-2133) <1 1 0> <1 1 0> 0.154 89.5
WS2 (mp-224) <1 1 0> <1 0 0> 0.160 158.3
WS2 (mp-224) <1 1 1> <1 0 0> 0.172 158.3
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.189 316.6
Ag (mp-124) <1 0 0> <1 0 0> 0.196 158.3
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.203 268.6
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.211 158.3
AlN (mp-661) <0 0 1> <1 0 0> 0.216 316.6
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.216 221.6
Mg (mp-153) <0 0 1> <1 0 0> 0.221 158.3
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.225 44.8
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.227 63.3
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.230 158.3
WS2 (mp-224) <0 0 1> <1 0 0> 0.231 158.3
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.235 44.8
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.238 219.3
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.241 221.6
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.244 221.6
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.245 221.6
GaN (mp-804) <1 0 0> <1 0 0> 0.265 253.3
BN (mp-984) <0 0 1> <1 0 0> 0.274 190.0
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.279 284.9
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.304 95.0
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.304 221.6
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
271 182 182 0 0 0
182 271 182 0 0 0
182 182 271 0 0 0
0 0 0 147 0 0
0 0 0 0 147 0
0 0 0 0 0 147
Compliance Tensor Sij (10-12Pa-1)
8 -3.2 -3.2 0 0 0
-3.2 8 -3.2 0 0 0
-3.2 -3.2 8 0 0 0
0 0 0 6.8 0 0
0 0 0 0 6.8 0
0 0 0 0 0 6.8
Shear Modulus GV
106 GPa
Bulk Modulus KV
211 GPa
Shear Modulus GR
77 GPa
Bulk Modulus KR
211 GPa
Shear Modulus GVRH
91 GPa
Bulk Modulus KVRH
211 GPa
Elastic Anisotropy
1.92
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
AlFe2Ni (mp-31186) 0.0000 0.236 3
LaInCu2 (mp-20491) 0.0000 0.033 3
Li2InAu (mp-30392) 0.0000 0.000 3
PrMg2Ag (mp-11234) 0.0000 0.130 3
MnRh2Pb (mp-4652) 0.0000 0.023 3
VFeCoGe (mp-1063914) 0.0000 0.000 4
TiFeCoSb (mp-998973) 0.0000 0.186 4
TiAlFeCo (mp-998980) 0.0000 0.000 4
TiFeCoGe (mp-1018012) 0.0000 0.028 4
VFeCoAs (mp-1066006) 0.0000 0.211 4
Ca3In (mp-20581) 0.0000 0.087 2
LiIn (mp-22460) 0.0000 0.016 2
TbMg3 (mp-7381) 0.0000 0.052 2
Cs3Sb (mp-10378) 0.0000 0.000 2
Ni3Sn (mp-11523) 0.0000 0.049 2
Cu (mp-998890) 0.0000 0.037 1
Kr (mp-974400) 0.0000 0.002 1
H2 (mp-632250) 0.0000 0.000 1
Ge (mp-998883) 0.0000 0.340 1
U (mp-108) 0.0000 0.271 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 Si
Final Energy/Atom
-8.0837 eV
Corrected Energy
-32.2638 eV
Uncorrected energy = -32.3348 eV Composition-based energy adjustment (0.071 eV/atom x 1.0 atoms) = 0.0710 eV Corrected energy = -32.2638 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 160706
Submitted by
User remarks:
  • Manganese cobalt silicon (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)