material

Mn4Si7

ID:

mp-568121

DOI:

10.17188/1274254


Tags: Manganese silicide (1/1.75)

Material Details

Final Magnetic Moment
0.000 μB

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

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-0.433 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
5.26 g/cm3

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

Decomposes To
Stable
Band Gap
0.779 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
Pcca [54]
Hall
-P 2a 2ac
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%)

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]
GaP (mp-2490) <1 0 0> <0 0 1> 0.002 30.3
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.005 95.6
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.012 95.6
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.023 30.3
C (mp-48) <1 0 0> <1 1 0> 0.041 135.1
Si (mp-149) <1 1 0> <0 0 1> 0.053 211.9
WS2 (mp-224) <0 0 1> <0 0 1> 0.054 211.9
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.054 211.9
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.055 211.9
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.057 211.9
LiF (mp-1138) <1 0 0> <0 0 1> 0.068 151.4
C (mp-48) <0 0 1> <0 0 1> 0.073 211.9
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.082 95.6
Mg (mp-153) <0 0 1> <0 0 1> 0.082 211.9
InAs (mp-20305) <1 0 0> <0 0 1> 0.085 151.4
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.095 90.8
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.102 60.6
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.105 151.4
BN (mp-984) <1 1 0> <1 1 0> 0.118 135.1
Mg (mp-153) <1 1 0> <1 0 1> 0.124 200.5
Si (mp-149) <1 0 0> <0 0 1> 0.135 30.3
GaN (mp-804) <1 0 0> <0 0 1> 0.145 272.5
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.145 30.3
CdS (mp-672) <1 0 1> <0 0 1> 0.161 363.3
SiC (mp-8062) <1 0 0> <0 0 1> 0.169 151.4
GaP (mp-2490) <1 1 0> <0 0 1> 0.173 211.9
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.187 95.6
SiC (mp-7631) <1 0 1> <0 0 1> 0.203 242.2
ZnO (mp-2133) <1 0 0> <1 0 0> 0.204 191.1
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.204 191.1
ZnO (mp-2133) <1 0 1> <0 0 1> 0.209 333.0
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.212 211.9
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.217 151.4
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.222 95.6
NdGaO3 (mp-3196) <1 1 1> <1 1 0> 0.230 135.1
Ni (mp-23) <1 0 0> <0 0 1> 0.238 60.6
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.245 242.2
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.261 211.9
BN (mp-984) <1 0 0> <1 1 0> 0.265 135.1
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.270 211.9
Te2W (mp-22693) <0 1 1> <1 0 0> 0.284 286.7
C (mp-48) <1 1 0> <1 1 0> 0.315 135.1
AlN (mp-661) <1 1 1> <1 0 0> 0.328 286.7
GaN (mp-804) <1 1 0> <1 0 1> 0.343 200.5
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.346 151.4
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.359 302.8
CdSe (mp-2691) <1 0 0> <0 0 1> 0.361 151.4
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.362 272.5
CsI (mp-614603) <1 0 0> <0 0 1> 0.366 60.6
AlN (mp-661) <1 1 0> <1 0 0> 0.369 191.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
373 96 113 0 0 0
96 373 98 0 0 0
113 98 376 0 0 0
0 0 0 140 0 0
0 0 0 0 117 0
0 0 0 0 0 143
Compliance Tensor Sij (10-12Pa-1)
3.1 -0.6 -0.8 0 0 0
-0.6 3 -0.6 0 0 0
-0.8 -0.6 3.1 0 0 0
0 0 0 7.1 0 0
0 0 0 0 8.6 0
0 0 0 0 0 7
Shear Modulus GV
134 GPa
Bulk Modulus KV
193 GPa
Shear Modulus GR
133 GPa
Bulk Modulus KR
193 GPa
Shear Modulus GVRH
134 GPa
Bulk Modulus KVRH
193 GPa
Elastic Anisotropy
0.03
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
8
U Values
--
Pseudopotentials
VASP PAW: Mn_pv Si
Final Energy/Atom
-7.2161 eV
Corrected Energy
-317.5096 eV
-317.5096 eV = -317.5096 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 163247

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)