material

MnCoSi

ID:

mp-19809

DOI:

10.17188/1195007


Tags: Cobalt manganese silicon (1/1/1) Manganese cobalt silicide Cobalt manganese silicide

Material Details

Final Magnetic Moment
13.991 μB

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

Magnetic Ordering
Unknown
Formation Energy / Atom
-0.452 eV

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

Energy Above Hull / Atom
0.006 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
6.55 g/cm3

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

Decomposes To
Mn3Si + CoSi + 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

Band Structure

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

sign indicates spin ↑ ↓

  • 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]
GaN (mp-804) <1 0 1> <0 1 1> 0.004 229.0
CdS (mp-672) <1 1 1> <0 1 1> 0.016 261.7
C (mp-48) <1 1 0> <1 0 1> 0.021 133.7
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.024 62.9
MoSe2 (mp-1634) <0 0 1> <1 0 1> 0.025 133.7
Cu (mp-30) <1 1 1> <1 1 1> 0.025 204.6
WSe2 (mp-1821) <0 0 1> <1 0 1> 0.025 133.7
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.031 62.9
GaTe (mp-542812) <1 0 1> <0 0 1> 0.031 293.5
Si (mp-149) <1 1 1> <1 0 1> 0.032 311.9
AlN (mp-661) <1 0 1> <1 0 1> 0.033 89.1
CeO2 (mp-20194) <1 1 1> <1 0 1> 0.035 311.9
WS2 (mp-224) <1 1 1> <0 0 1> 0.036 314.4
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.039 204.6
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.039 167.7
CdS (mp-672) <1 1 0> <0 1 0> 0.043 50.2
C (mp-48) <1 0 0> <1 0 1> 0.045 133.7
CdS (mp-672) <1 0 1> <0 1 0> 0.047 326.5
SiC (mp-11714) <0 0 1> <0 0 1> 0.048 230.6
MoSe2 (mp-1634) <1 1 0> <1 0 1> 0.051 89.1
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.051 167.7
WS2 (mp-224) <1 1 0> <0 0 1> 0.053 314.4
SiC (mp-7631) <0 0 1> <0 0 1> 0.053 230.6
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.058 167.7
CdS (mp-672) <0 0 1> <0 0 1> 0.061 167.7
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.071 167.7
LiGaO2 (mp-5854) <0 1 1> <0 1 0> 0.075 301.4
Ge (mp-32) <1 1 0> <0 0 1> 0.076 188.7
TeO2 (mp-2125) <1 0 0> <0 0 1> 0.078 209.6
GaP (mp-2490) <1 1 1> <1 0 1> 0.078 311.9
LiF (mp-1138) <1 1 0> <1 0 0> 0.082 118.0
LiF (mp-1138) <1 0 0> <1 0 1> 0.107 133.7
ZnO (mp-2133) <1 1 1> <0 0 1> 0.110 62.9
BaF2 (mp-1029) <1 1 0> <0 1 0> 0.114 226.1
GaAs (mp-2534) <1 1 0> <0 0 1> 0.116 188.7
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.118 209.6
C (mp-48) <0 0 1> <0 1 1> 0.127 196.3
CaF2 (mp-2741) <1 1 1> <1 0 1> 0.133 311.9
CdWO4 (mp-19387) <1 0 0> <1 0 1> 0.134 311.9
Mg (mp-153) <1 0 1> <0 1 1> 0.135 229.0
WS2 (mp-224) <0 0 1> <1 1 1> 0.135 204.6
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.136 204.6
BN (mp-984) <1 1 0> <1 0 1> 0.141 133.7
Cu (mp-30) <1 0 0> <0 1 1> 0.141 65.4
YVO4 (mp-19133) <0 0 1> <0 1 1> 0.141 261.7
KCl (mp-23193) <1 0 0> <0 1 1> 0.142 163.6
Ge (mp-32) <1 0 0> <1 0 1> 0.142 133.7
GaTe (mp-542812) <1 0 0> <0 1 0> 0.149 226.1
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.152 188.7
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.156 62.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
219 105 111 0 0 0
105 303 128 0 0 0
111 128 253 0 0 0
0 0 0 102 0 0
0 0 0 0 111 0
0 0 0 0 0 84
Compliance Tensor Sij (10-12Pa-1)
6.2 -1.3 -2.1 0 0 0
-1.3 4.5 -1.7 0 0 0
-2.1 -1.7 5.7 0 0 0
0 0 0 9.8 0 0
0 0 0 0 9 0
0 0 0 0 0 11.9
Shear Modulus GV
88 GPa
Bulk Modulus KV
162 GPa
Shear Modulus GR
84 GPa
Bulk Modulus KR
159 GPa
Shear Modulus GVRH
86 GPa
Bulk Modulus KVRH
161 GPa
Elastic Anisotropy
0.26
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: Si Mn_pv Co
Final Energy/Atom
-7.6835 eV
Corrected Energy
-92.2023 eV
-92.2023 eV = -92.2023 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 165249
  • 87314
  • 41916
  • 41917
  • 624142

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)