material

Sc(Al2Fe)4

ID:

mp-3701

DOI:

10.17188/1207294


Tags: Aluminium iron scandium (8/4/1) Scancium iron aluminium (1/4/8) Scandium iron aluminide (1/4/8)

Material Details

Final Magnetic Moment
4.896 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
-0.422 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
4.35 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.010 295.7
Ag (mp-124) <1 0 0> <0 0 1> 0.016 295.7
WS2 (mp-224) <0 0 1> <1 0 0> 0.029 344.1
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.029 344.1
C (mp-48) <0 0 1> <1 0 0> 0.030 258.1
GaAs (mp-2534) <1 0 0> <0 0 1> 0.030 295.7
Al (mp-134) <1 0 0> <0 0 1> 0.034 147.8
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.035 86.0
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.036 86.0
SiC (mp-7631) <0 0 1> <1 0 0> 0.037 258.1
SiC (mp-11714) <0 0 1> <1 0 0> 0.040 258.1
Mg (mp-153) <0 0 1> <1 0 0> 0.046 344.1
LiF (mp-1138) <1 1 1> <1 0 0> 0.068 86.0
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.068 258.1
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.084 147.8
Ni (mp-23) <1 1 1> <1 0 0> 0.084 43.0
Ge (mp-32) <1 0 0> <0 0 1> 0.085 295.7
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.087 147.8
TiO2 (mp-2657) <0 0 1> <1 1 0> 0.091 304.1
Si (mp-149) <1 0 0> <0 0 1> 0.095 147.8
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.104 344.1
AlN (mp-661) <1 1 0> <1 0 0> 0.109 215.0
GaN (mp-804) <1 1 1> <1 0 0> 0.110 215.0
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.115 301.1
Al (mp-134) <1 1 0> <1 0 0> 0.127 344.1
NaCl (mp-22862) <1 0 0> <0 0 1> 0.137 295.7
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.145 295.7
Mg (mp-153) <1 0 0> <1 1 0> 0.154 304.1
CaCO3 (mp-3953) <1 0 0> <1 0 0> 0.155 86.0
MgO (mp-1265) <1 1 0> <1 0 1> 0.156 256.6
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.157 73.9
LiF (mp-1138) <1 0 0> <0 0 1> 0.164 147.8
SiC (mp-8062) <1 1 0> <1 0 0> 0.165 215.0
BaTiO3 (mp-5986) <0 0 1> <1 1 0> 0.165 243.3
CdS (mp-672) <1 1 0> <1 0 0> 0.169 301.1
Al (mp-134) <1 1 1> <1 0 0> 0.181 86.0
PbS (mp-21276) <1 1 0> <1 0 1> 0.188 256.6
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.189 43.0
GaN (mp-804) <0 0 1> <1 0 0> 0.203 344.1
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.209 182.5
ZnO (mp-2133) <1 0 1> <0 0 1> 0.214 221.7
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.224 182.5
ZnO (mp-2133) <0 0 1> <1 0 0> 0.229 129.0
MgF2 (mp-1249) <0 0 1> <1 1 0> 0.238 304.1
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.242 344.1
Ni (mp-23) <1 0 0> <1 0 0> 0.263 301.1
GaSe (mp-1943) <0 0 1> <1 1 1> 0.270 287.2
MgO (mp-1265) <1 0 0> <0 0 1> 0.273 73.9
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.273 258.1
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.275 86.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
270 56 56 -0 -0 -0
56 270 52 0 -0 0
56 52 270 0 -0 -0
-0 0 0 78 0 -0
-0 -0 -0 0 71 -0
-0 0 -0 -0 -0 71
Compliance Tensor Sij (10-12Pa-1)
4 -0.7 -0.7 0 0 0
-0.7 4 -0.6 0 0 0
-0.7 -0.6 4 0 0 0
0 0 0 12.8 0 0
0 0 0 0 14.2 0
0 0 0 0 0 14.2
Shear Modulus GV
87 GPa
Bulk Modulus KV
126 GPa
Shear Modulus GR
84 GPa
Bulk Modulus KR
126 GPa
Shear Modulus GVRH
85 GPa
Bulk Modulus KVRH
126 GPa
Elastic Anisotropy
0.19
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
26
U Values
--
Pseudopotentials
VASP PAW: Al Sc_sv Fe_pv
Final Energy/Atom
-5.8189 eV
Corrected Energy
-75.6454 eV
-75.6454 eV = -75.6454 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 164856
  • 240138
  • 240139
  • 607626

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)