material

Mn5Si3

ID:

mp-1111

DOI:

10.17188/1187572


Tags: Manganese silicide (5/3) Mavlyanovite

Material Details

Final Magnetic Moment
23.038 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
-0.348 eV

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

Energy Above Hull / Atom
0.046 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
6.03 g/cm3

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

Decomposes To
MnSi + Mn3Si
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
P63/mcm [193]
Hall
-P 6c 2
Point Group
6/mmm
Crystal System
hexagonal

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]
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.001 288.7
WS2 (mp-224) <0 0 1> <1 0 0> 0.005 132.4
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.005 132.4
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.005 165.0
Al2O3 (mp-1143) <1 0 1> <0 0 1> 0.007 330.0
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.008 165.0
C (mp-66) <1 1 1> <0 0 1> 0.010 288.7
WS2 (mp-224) <1 0 1> <1 0 0> 0.015 231.6
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.017 288.7
BaTiO3 (mp-5986) <0 0 1> <1 1 0> 0.023 286.6
Mg (mp-153) <0 0 1> <1 0 0> 0.023 132.4
GaSe (mp-1943) <0 0 1> <0 0 1> 0.024 165.0
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.041 123.7
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.042 123.7
LiF (mp-1138) <1 0 0> <1 1 1> 0.045 282.5
Fe2O3 (mp-24972) <1 0 0> <1 0 1> 0.048 211.5
InP (mp-20351) <1 0 0> <1 1 1> 0.053 70.6
MgO (mp-1265) <1 1 0> <0 0 1> 0.055 206.2
CdS (mp-672) <0 0 1> <0 0 1> 0.058 288.7
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.070 264.7
YAlO3 (mp-3792) <1 1 0> <1 1 1> 0.071 282.5
C (mp-48) <0 0 1> <0 0 1> 0.071 165.0
Mg (mp-153) <1 0 1> <0 0 1> 0.077 206.2
MgO (mp-1265) <1 0 0> <1 1 0> 0.079 286.6
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.093 231.6
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.093 123.7
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.098 286.6
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.102 231.6
Te2W (mp-22693) <0 0 1> <1 0 1> 0.106 264.4
YAlO3 (mp-3792) <1 1 1> <1 0 1> 0.124 317.3
SrTiO3 (mp-4651) <0 0 1> <1 1 1> 0.127 282.5
PbS (mp-21276) <1 1 0> <0 0 1> 0.128 206.2
BN (mp-984) <0 0 1> <1 0 1> 0.134 264.4
GaN (mp-804) <0 0 1> <1 0 0> 0.137 132.4
SiC (mp-8062) <1 1 0> <1 0 0> 0.140 297.8
BN (mp-984) <1 0 1> <1 0 0> 0.148 364.0
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.153 132.4
BN (mp-984) <1 1 0> <1 0 1> 0.154 264.4
CsI (mp-614603) <1 1 0> <1 0 0> 0.162 264.7
Au (mp-81) <1 0 0> <1 1 1> 0.163 70.6
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.164 211.5
Ni (mp-23) <1 1 0> <0 0 1> 0.165 206.2
Te2W (mp-22693) <1 1 1> <1 0 0> 0.168 231.6
MgO (mp-1265) <1 1 1> <0 0 1> 0.170 123.7
Al2O3 (mp-1143) <0 0 1> <1 0 1> 0.173 158.6
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.173 264.7
C (mp-48) <1 1 0> <1 0 1> 0.177 264.4
Te2W (mp-22693) <0 1 1> <1 0 0> 0.182 231.6
TiO2 (mp-390) <0 0 1> <1 0 0> 0.191 330.9
ZnO (mp-2133) <0 0 1> <0 0 1> 0.199 123.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
228 193 46 -0 -0 0
193 228 46 -0 0 0
46 46 311 0 0 0
0 -0 0 62 0 0
-0 -0 0 0 62 -0
0 0 0 -0 -0 17
Compliance Tensor Sij (10-12Pa-1)
15.7 -13.2 -0.4 0 0 0
-13.2 15.7 -0.4 0 0 0
-0.4 -0.4 3.3 0 0 0
0 0 0 16.1 0 0
0 0 0 0 16.1 0
0 0 0 0 0 57.9
Shear Modulus GV
60 GPa
Bulk Modulus KV
149 GPa
Shear Modulus GR
32 GPa
Bulk Modulus KR
148 GPa
Shear Modulus GVRH
46 GPa
Bulk Modulus KVRH
148 GPa
Elastic Anisotropy
4.36
Poisson's Ratio
0.36

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
Final Energy/Atom
-8.1076 eV
Corrected Energy
-129.7217 eV
-129.7217 eV = -129.7217 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 81027
  • 643622
  • 24359
  • 643628
  • 33713
  • 42435
  • 43060
  • 162741
  • 166772
  • 643615
  • 643646
  • 643633
  • 43061

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)