material

MnSi

ID:

mp-1431

DOI:

10.17188/1190606


Tags: Manganese silicon (1/1) Manganese silicide (1/1) - epsilon Manganese silicide (1/1)

Material Details

Final Magnetic Moment
4.000 μB

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

Magnetic Ordering
Unknown
Formation Energy / Atom
-0.465 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
5.96 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
P213 [198]
Hall
P 2ac 2ab 3
Point Group
23
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 ↑ ↓

  • 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]
KCl (mp-23193) <1 1 0> <1 1 0> 0.000 57.8
KCl (mp-23193) <1 0 0> <1 0 0> 0.000 40.9
C (mp-66) <1 0 0> <1 0 0> 0.000 102.2
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.005 106.3
Al (mp-134) <1 0 0> <1 0 0> 0.007 81.8
MgO (mp-1265) <1 1 0> <1 1 0> 0.009 231.3
MgO (mp-1265) <1 0 0> <1 0 0> 0.010 163.6
LiF (mp-1138) <1 1 0> <1 1 0> 0.010 260.3
WS2 (mp-224) <0 0 1> <1 1 1> 0.016 35.4
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.017 35.4
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.020 265.8
C (mp-48) <0 0 1> <1 1 1> 0.021 141.7
LiNbO3 (mp-3731) <1 0 1> <1 1 0> 0.031 231.3
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.035 306.7
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.038 141.7
WS2 (mp-224) <1 0 1> <1 0 0> 0.041 184.0
YVO4 (mp-19133) <1 1 0> <1 1 0> 0.042 260.3
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.042 81.8
CsI (mp-614603) <1 1 1> <1 1 1> 0.044 106.3
CsI (mp-614603) <1 1 0> <1 1 0> 0.044 86.8
PbS (mp-21276) <1 1 1> <1 1 1> 0.047 247.9
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.058 163.6
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.059 86.8
InP (mp-20351) <1 1 1> <1 1 1> 0.066 247.9
Mg (mp-153) <0 0 1> <1 1 1> 0.068 35.4
CdS (mp-672) <0 0 1> <1 1 1> 0.085 106.3
NaCl (mp-22862) <1 0 0> <1 0 0> 0.089 163.6
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.098 245.4
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.103 347.0
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.103 245.4
GaAs (mp-2534) <1 0 0> <1 0 0> 0.105 163.6
Te2W (mp-22693) <1 0 1> <1 1 0> 0.113 202.4
LiTaO3 (mp-3666) <1 0 1> <1 1 0> 0.120 231.3
GaP (mp-2490) <1 1 0> <1 1 0> 0.122 86.8
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.127 306.7
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.128 163.6
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.128 306.7
GaN (mp-804) <0 0 1> <1 1 1> 0.129 35.4
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.133 141.7
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.135 115.7
LiAlO2 (mp-3427) <1 1 0> <1 1 1> 0.151 141.7
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.167 318.1
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.174 106.3
Mg (mp-153) <1 0 1> <1 0 0> 0.177 224.9
SiC (mp-11714) <0 0 1> <1 1 1> 0.190 106.3
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.193 106.3
Te2W (mp-22693) <0 0 1> <1 1 0> 0.194 202.4
SiC (mp-8062) <1 1 1> <1 0 0> 0.203 368.1
SiC (mp-7631) <0 0 1> <1 1 1> 0.206 106.3
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.208 265.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
399 115 115 0 0 0
115 399 115 0 0 0
115 115 399 0 0 0
0 0 0 141 0 0
0 0 0 0 141 0
0 0 0 0 0 141
Compliance Tensor Sij (10-12Pa-1)
2.9 -0.6 -0.6 0 0 0
-0.6 2.9 -0.6 0 0 0
-0.6 -0.6 2.9 0 0 0
0 0 0 7.1 0 0
0 0 0 0 7.1 0
0 0 0 0 0 7.1
Shear Modulus GV
141 GPa
Bulk Modulus KV
210 GPa
Shear Modulus GR
141 GPa
Bulk Modulus KR
210 GPa
Shear Modulus GVRH
141 GPa
Bulk Modulus KVRH
210 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
11
U Values
--
Pseudopotentials
VASP PAW: Si Mn_pv
Final Energy/Atom
-7.7577 eV
Corrected Energy
-62.0618 eV
-62.0618 eV = -62.0618 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 643618
  • 16838
  • 104973
  • 71830
  • 71831
  • 71832

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)