material

Mn3Al9Si

ID:

mp-15819

DOI:

10.17188/1191400


Tags: Aluminium manganese silicide (9/3/1)

Material Details

Final Magnetic Moment
5.403 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
-0.274 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
3.89 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
P63/mmc [194]
Hall
-P 6c 2c
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]
GaSe (mp-1943) <0 0 1> <0 0 1> 0.000 340.8
C (mp-48) <0 0 1> <0 0 1> 0.002 194.7
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.003 340.8
Mg (mp-153) <0 0 1> <0 0 1> 0.014 340.8
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.049 194.7
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.054 340.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.055 340.8
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.061 229.3
ZnO (mp-2133) <0 0 1> <0 0 1> 0.072 194.7
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.086 194.7
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.091 194.7
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.107 340.8
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.108 340.8
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.113 229.3
BN (mp-984) <1 0 0> <1 0 0> 0.113 57.3
TePb (mp-19717) <1 0 0> <0 0 1> 0.138 340.8
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.141 172.0
SiC (mp-11714) <1 1 1> <1 1 1> 0.143 110.6
CeO2 (mp-20194) <1 0 0> <1 1 0> 0.146 297.9
TePb (mp-19717) <1 1 0> <0 0 1> 0.148 243.4
Si (mp-149) <1 0 0> <1 1 0> 0.148 297.9
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.165 194.7
Al (mp-134) <1 1 1> <0 0 1> 0.165 194.7
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.193 243.4
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.211 340.8
TiO2 (mp-390) <1 0 0> <0 0 1> 0.223 146.0
TiO2 (mp-390) <0 0 1> <1 0 0> 0.229 57.3
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.237 225.6
InAs (mp-20305) <1 1 1> <0 0 1> 0.258 194.7
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.269 286.7
Au (mp-81) <1 0 0> <1 0 0> 0.269 229.3
Ni (mp-23) <1 1 0> <1 0 1> 0.272 225.6
SiO2 (mp-6930) <1 0 0> <1 0 1> 0.273 300.9
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.283 286.7
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.288 194.7
AlN (mp-661) <1 1 0> <1 0 1> 0.303 300.9
Ni (mp-23) <1 1 1> <0 0 1> 0.314 146.0
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.317 194.7
GaP (mp-2490) <1 0 0> <1 1 0> 0.349 297.9
C (mp-66) <1 1 1> <0 0 1> 0.351 194.7
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.356 340.8
CdS (mp-672) <0 0 1> <0 0 1> 0.356 194.7
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.368 286.7
Mg (mp-153) <1 0 0> <0 0 1> 0.369 340.8
Ag (mp-124) <1 0 0> <1 0 0> 0.372 229.3
SiC (mp-7631) <1 0 0> <1 0 0> 0.383 229.3
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.421 172.0
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.437 57.3
CaF2 (mp-2741) <1 0 0> <1 1 0> 0.441 297.9
GaN (mp-804) <1 0 1> <0 0 1> 0.455 243.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
225 75 55 0 -0 0
75 225 55 0 -0 0
55 55 233 -0 -0 0
0 0 -0 77 0 0
-0 -0 -0 0 77 -0
0 0 0 0 -0 75
Compliance Tensor Sij (10-12Pa-1)
5.2 -1.5 -0.9 0 0 0
-1.5 5.2 -0.9 0 0 0
-0.9 -0.9 4.7 0 0 0
0 0 0 13 0 0
0 0 0 0 13 0
0 0 0 0 0 13.3
Shear Modulus GV
79 GPa
Bulk Modulus KV
117 GPa
Shear Modulus GR
79 GPa
Bulk Modulus KR
117 GPa
Shear Modulus GVRH
79 GPa
Bulk Modulus KVRH
117 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
12
U Values
--
Pseudopotentials
VASP PAW: Al Si Mn_pv
Final Energy/Atom
-5.3998 eV
Corrected Energy
-140.3936 eV
-140.3936 eV = -140.3936 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 76249

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)