material

Al2Fe3Si4

ID:

mp-29111

DOI:

10.17188/1203179


Tags: Iron aluminium silicide(3/2/4)

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
-0.430 eV

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

Energy Above Hull / Atom
0.010 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
4.92 g/cm3

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

Decomposes To
Al3Fe2Si3 + FeSi2 + Al2(FeSi)3
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
Cmcm [63]
Hall
-C 2c 2
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]
Mg (mp-153) <1 0 0> <0 0 1> 0.013 134.1
SiO2 (mp-6930) <1 0 0> <0 1 0> 0.033 110.6
CdWO4 (mp-19387) <0 1 0> <0 1 1> 0.035 289.7
CdS (mp-672) <0 0 1> <0 1 1> 0.057 231.8
Mg (mp-153) <0 0 1> <0 1 1> 0.085 173.8
GaN (mp-804) <1 0 0> <0 0 1> 0.090 134.1
DyScO3 (mp-31120) <0 1 0> <0 1 1> 0.092 173.8
TbScO3 (mp-31119) <0 1 0> <0 1 1> 0.103 173.8
ZrO2 (mp-2858) <1 1 -1> <0 1 0> 0.107 184.4
YAlO3 (mp-3792) <0 1 1> <0 1 1> 0.111 289.7
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.135 262.1
LaF3 (mp-905) <1 0 0> <0 0 1> 0.139 268.2
AlN (mp-661) <1 0 1> <0 1 1> 0.140 231.8
LiGaO2 (mp-5854) <0 0 1> <0 1 0> 0.141 110.6
LiAlO2 (mp-3427) <1 1 0> <0 1 1> 0.159 231.8
CdWO4 (mp-19387) <1 0 1> <0 1 0> 0.165 221.3
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.167 268.2
YVO4 (mp-19133) <1 0 0> <0 1 1> 0.176 231.8
C (mp-48) <1 0 1> <0 0 1> 0.178 178.8
MgO (mp-1265) <1 1 0> <0 1 1> 0.181 231.8
LiGaO2 (mp-5854) <0 1 1> <0 1 0> 0.190 258.1
BN (mp-984) <1 0 1> <0 1 0> 0.192 258.1
Bi2Se3 (mp-541837) <0 0 1> <0 1 1> 0.199 231.8
CsI (mp-614603) <1 1 0> <0 1 1> 0.214 173.8
CaF2 (mp-2741) <1 1 0> <0 1 1> 0.225 173.8
C (mp-48) <1 0 0> <1 1 1> 0.231 136.1
SiC (mp-8062) <1 1 1> <1 0 1> 0.251 131.0
YVO4 (mp-19133) <1 1 0> <1 1 0> 0.253 128.6
SiC (mp-11714) <1 0 0> <1 0 0> 0.274 123.2
AlN (mp-661) <1 1 0> <0 1 0> 0.281 110.6
GaP (mp-2490) <1 1 0> <0 1 1> 0.282 173.8
SrTiO3 (mp-4651) <1 0 0> <0 1 1> 0.288 173.8
NdGaO3 (mp-3196) <0 1 0> <0 1 1> 0.297 173.8
LaF3 (mp-905) <0 0 1> <0 1 1> 0.302 231.8
Ni (mp-23) <1 1 1> <0 1 0> 0.310 258.1
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.314 178.8
LiGaO2 (mp-5854) <0 1 0> <0 1 0> 0.320 258.1
GdScO3 (mp-5690) <0 1 0> <0 1 1> 0.321 173.8
Au (mp-81) <1 1 0> <0 1 0> 0.338 73.8
LiAlO2 (mp-3427) <0 0 1> <0 1 0> 0.343 295.0
Cu (mp-30) <1 1 0> <0 1 0> 0.346 36.9
Ag (mp-124) <1 1 0> <0 1 0> 0.352 73.8
NdGaO3 (mp-3196) <0 0 1> <0 1 0> 0.361 331.9
ZnO (mp-2133) <1 0 0> <0 1 1> 0.374 231.8
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.387 123.2
LiNbO3 (mp-3731) <0 0 1> <0 1 1> 0.388 289.7
PbSe (mp-2201) <1 1 0> <0 1 0> 0.400 110.6
KCl (mp-23193) <1 1 1> <0 1 1> 0.406 289.7
ZnO (mp-2133) <1 0 1> <0 0 1> 0.410 312.8
CdS (mp-672) <1 1 0> <0 1 0> 0.412 147.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
336 62 90 0 0 0
62 326 118 0 0 0
90 118 356 0 0 0
0 0 0 99 0 0
0 0 0 0 109 0
0 0 0 0 0 92
Compliance Tensor Sij (10-12Pa-1)
3.2 -0.4 -0.7 0 0 0
-0.4 3.5 -1.1 0 0 0
-0.7 -1.1 3.3 0 0 0
0 0 0 10.1 0 0
0 0 0 0 9.2 0
0 0 0 0 0 10.9
Shear Modulus GV
110 GPa
Bulk Modulus KV
173 GPa
Shear Modulus GR
107 GPa
Bulk Modulus KR
172 GPa
Shear Modulus GVRH
109 GPa
Bulk Modulus KVRH
172 GPa
Elastic Anisotropy
0.11
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
32
U Values
--
Pseudopotentials
VASP PAW: Al Si Fe_pv
Final Energy/Atom
-6.4947 eV
Corrected Energy
-116.9047 eV
-116.9047 eV = -116.9047 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 83665

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)