material

Al3Fe2Si3

ID:

mp-29066

DOI:

10.17188/1203136


Tags: Iron aluminium silicide (2/3/3)

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
Unknown
Formation Energy / Atom
-0.354 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
4.32 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
P21/c [14]
Hall
-P 2ybc
Point Group
2/m
Crystal System
monoclinic

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]
Al2O3 (mp-1143) <0 0 1> <1 0 -1> 0.003 120.0
GaSe (mp-1943) <0 0 1> <1 0 -1> 0.004 240.1
WSe2 (mp-1821) <0 0 1> <1 0 -1> 0.005 240.1
MoSe2 (mp-1634) <0 0 1> <1 0 -1> 0.005 240.1
C (mp-66) <1 0 0> <0 0 1> 0.025 178.0
WS2 (mp-224) <1 1 1> <0 0 1> 0.031 237.3
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.040 260.6
WS2 (mp-224) <1 1 0> <0 0 1> 0.044 237.3
GaN (mp-804) <1 1 0> <1 0 0> 0.061 260.6
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.070 165.6
Mg (mp-153) <1 1 0> <1 0 0> 0.097 260.6
CdS (mp-672) <1 0 1> <1 0 0> 0.119 130.3
InP (mp-20351) <1 1 0> <0 0 1> 0.166 296.6
C (mp-66) <1 1 0> <0 0 1> 0.173 178.0
GaTe (mp-542812) <1 0 0> <0 0 1> 0.181 178.0
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.190 178.0
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.204 130.3
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.208 260.6
Te2W (mp-22693) <0 0 1> <0 0 1> 0.296 178.0
C (mp-48) <0 0 1> <0 0 1> 0.344 296.6
Ni (mp-23) <1 1 0> <0 0 1> 0.359 178.0
Cu (mp-30) <1 1 0> <0 0 1> 0.373 296.6
Au (mp-81) <1 1 0> <0 0 1> 0.377 296.6
C (mp-48) <1 1 1> <0 0 1> 0.387 237.3
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.398 296.6
MgO (mp-1265) <1 0 0> <0 0 1> 0.400 178.0
GaN (mp-804) <1 0 0> <0 0 1> 0.409 296.6
Ag (mp-124) <1 1 0> <0 0 1> 0.412 296.6
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.419 130.3
Ge (mp-32) <1 1 0> <0 0 1> 0.420 237.3
LaF3 (mp-905) <0 0 1> <0 0 1> 0.428 178.0
InP (mp-20351) <1 1 1> <1 0 -1> 0.429 120.0
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.454 260.6
GaAs (mp-2534) <1 1 0> <0 0 1> 0.484 237.3
ZnO (mp-2133) <1 0 0> <1 0 0> 0.489 260.6
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.490 296.6
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.507 260.6
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.508 237.3
Au (mp-81) <1 0 0> <0 0 1> 0.533 178.0
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.537 237.3
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.549 178.0
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.571 260.6
GaTe (mp-542812) <0 0 1> <0 0 1> 0.582 296.6
Ni (mp-23) <1 0 0> <0 0 1> 0.594 237.3
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.662 130.3
PbS (mp-21276) <1 1 0> <0 0 1> 0.677 296.6
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.696 296.6
GaN (mp-804) <0 0 1> <0 1 0> 0.757 204.5
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.831 178.0
BN (mp-984) <1 1 1> <1 0 -1> 0.843 240.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
313 80 77 0 18 0
80 230 94 0 6 0
77 94 257 0 13 0
0 0 0 73 0 -3
18 6 13 0 123 0
0 0 0 -3 0 77
Compliance Tensor Sij (10-12Pa-1)
3.6 -1 -0.7 0 -0.4 0
-1 5.4 -1.7 0 0.1 0
-0.7 -1.7 4.7 0 -0.3 0
0 0 0 13.7 0 0.6
-0.4 0.1 -0.3 0 8.2 0
0 0 0 0.6 0 13
Shear Modulus GV
91 GPa
Bulk Modulus KV
145 GPa
Shear Modulus GR
87 GPa
Bulk Modulus KR
142 GPa
Shear Modulus GVRH
89 GPa
Bulk Modulus KVRH
144 GPa
Elastic Anisotropy
0.29
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
8
U Values
--
Pseudopotentials
VASP PAW: Al Si Fe_pv
Final Energy/Atom
-5.9088 eV
Corrected Energy
-378.1615 eV
-378.1615 eV = -378.1615 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 81227

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)