material

Mn3Si
ID:

mp-20211
DOI:

10.17188/1195350

Tags: Manganese silicon (3/1) Manganese silicide (3/1)

Material Details

Final Magnetic Moment
2.846 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
FM
Formation Energy / Atom
-0.300 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
7.08 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
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]
Ni (mp-23) <1 0 0> <1 0 0> 0.000 160.0
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.001 32.0
PbS (mp-21276) <1 0 0> <1 0 0> 0.001 288.0
BN (mp-984) <1 0 1> <1 1 0> 0.001 181.0
C (mp-66) <1 0 0> <1 0 0> 0.002 64.0
Au (mp-81) <1 1 0> <1 1 0> 0.008 271.5
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.013 64.0
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.023 288.0
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.026 166.3
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.026 221.7
CdS (mp-672) <1 0 0> <1 1 0> 0.026 316.8
ZnO (mp-2133) <0 0 1> <1 0 0> 0.035 224.0
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.037 96.0
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.037 135.8
ZnO (mp-2133) <1 1 0> <1 1 0> 0.042 90.5
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.044 224.0
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.053 64.0
Ag (mp-124) <1 1 0> <1 1 0> 0.059 271.5
ZnO (mp-2133) <1 1 1> <1 1 0> 0.066 316.8
MgO (mp-1265) <1 1 1> <1 1 1> 0.074 221.7
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.080 160.0
SiC (mp-11714) <0 0 1> <1 1 1> 0.084 221.7
Al (mp-134) <1 1 1> <1 0 0> 0.091 224.0
C (mp-48) <0 0 1> <1 0 0> 0.092 256.0
SiC (mp-7631) <0 0 1> <1 1 1> 0.094 221.7
TePb (mp-19717) <1 1 0> <1 1 0> 0.097 181.0
TePb (mp-19717) <1 1 1> <1 1 1> 0.100 221.7
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.104 288.0
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.107 166.3
NaCl (mp-22862) <1 0 0> <1 0 0> 0.123 32.0
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.127 64.0
NaCl (mp-22862) <1 1 0> <1 1 0> 0.134 45.3
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.135 160.0
NaCl (mp-22862) <1 1 1> <1 1 1> 0.137 55.4
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.146 221.7
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.148 316.8
GaSe (mp-1943) <0 0 1> <1 1 1> 0.154 166.3
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.156 160.0
InP (mp-20351) <1 0 0> <1 0 0> 0.163 288.0
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.180 32.0
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.190 271.5
C (mp-48) <1 0 1> <1 0 0> 0.191 256.0
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.193 32.0
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.210 45.3
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.228 332.5
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.245 45.3
BN (mp-984) <1 0 0> <1 0 0> 0.259 96.0
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.267 192.0
TiO2 (mp-390) <0 0 1> <1 0 0> 0.278 128.0
MgO (mp-1265) <1 0 0> <1 0 0> 0.294 160.0
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
284 164 164 0 0 0
164 284 164 0 0 0
164 164 284 0 0 0
0 0 0 138 0 0
0 0 0 0 138 0
0 0 0 0 0 138
Compliance Tensor Sij (10-12Pa-1)
6.1 -2.2 -2.2 0 0 0
-2.2 6.1 -2.2 0 0 0
-2.2 -2.2 6.1 0 0 0
0 0 0 7.2 0 0
0 0 0 0 7.2 0
0 0 0 0 0 7.2
Shear Modulus GV
107 GPa
Bulk Modulus KV
204 GPa
Shear Modulus GR
91 GPa
Bulk Modulus KR
204 GPa
Shear Modulus GVRH
99 GPa
Bulk Modulus KVRH
204 GPa
Elastic Anisotropy
0.89
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiAg2Ge (mp-9472) 0.0000 0.005 3
ZrInNi2 (mp-20744) 0.0000 0.000 3
CuNi2Sn (mp-30592) 0.0000 0.044 3
MnCo2Sb (mp-5396) 0.0000 0.000 3
TiFe2Sn (mp-19963) 0.0000 0.000 3
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSnAu (mp-7554) 0.0000 0.088 4
VFeCoGe (mp-1063914) 0.0000 0.000 4
LiMgSbPd (mp-10179) 0.0000 0.096 4
LiMgSnPt (mp-11806) 0.0000 0.000 4
NaIn (mp-20628) 0.0000 0.000 2
NdMg3 (mp-1787) 0.0000 0.000 2
AlFe3 (mp-2018) 0.0000 0.004 2
K3Sb (mp-10159) 0.0000 0.028 2
AlCu3 (mp-12777) 0.0000 0.025 2
Sr (mp-95) 0.0000 0.013 1
Yb (mp-71) 0.0000 0.017 1
Fe (mp-13) 0.0000 0.000 1
Nb (mp-75) 0.0000 0.000 1
Li (mp-135) 0.0000 0.005 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 Si
Final Energy/Atom
-8.5274 eV
Corrected Energy
-34.0387 eV
Uncorrected energy = -34.1097 eV Composition-based energy adjustment (0.071 eV/atom x 1.0 atoms) = 0.0710 eV Corrected energy = -34.0387 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 643621
  • 643647
  • 76227
  • 643616
Submitted by
User remarks:
  • Manganese silicide (3/1)

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)