material

ScFe2

ID:

mp-540

DOI:

10.17188/1263615


Tags: Iron scandium (2/1) - HT Iron scandium (2/1)

Material Details

Final Magnetic Moment
5.511 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
-0.276 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
6.15 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
Fd3m [227]
Hall
F 4d 2 3 1d
Point Group
m3m
Crystal System
cubic

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]
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.000 206.0
NaCl (mp-22862) <1 1 0> <1 1 0> 0.000 137.3
GaP (mp-2490) <1 0 0> <1 0 0> 0.001 242.8
PbSe (mp-2201) <1 0 0> <1 0 0> 0.002 194.2
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.004 242.8
ZnO (mp-2133) <0 0 1> <1 1 1> 0.005 84.1
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.005 194.2
C (mp-48) <0 0 1> <1 1 1> 0.006 84.1
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.010 68.7
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.010 84.1
GaSb (mp-1156) <1 0 0> <1 0 0> 0.012 194.2
Mg (mp-153) <1 1 1> <1 0 0> 0.014 242.8
MgO (mp-1265) <1 1 0> <1 1 0> 0.016 206.0
CdSe (mp-2691) <1 0 0> <1 0 0> 0.025 194.2
AlN (mp-661) <0 0 1> <1 0 0> 0.035 339.9
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.041 145.7
Al (mp-134) <1 1 0> <1 1 0> 0.041 68.7
Al (mp-134) <1 1 1> <1 1 1> 0.042 84.1
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.047 242.8
PbS (mp-21276) <1 1 0> <1 1 0> 0.072 206.0
PbS (mp-21276) <1 1 1> <1 1 1> 0.072 252.3
SiC (mp-8062) <1 0 0> <1 0 0> 0.099 97.1
Cu (mp-30) <1 1 0> <1 1 0> 0.102 206.0
ZnO (mp-2133) <1 1 0> <1 1 0> 0.105 274.7
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.117 194.2
Ni (mp-23) <1 0 0> <1 0 0> 0.122 48.6
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.126 242.8
Ni (mp-23) <1 1 0> <1 1 0> 0.126 68.7
Ni (mp-23) <1 1 1> <1 1 1> 0.128 84.1
TiO2 (mp-390) <0 0 1> <1 0 0> 0.133 242.8
Si (mp-149) <1 0 0> <1 0 0> 0.135 242.8
Au (mp-81) <1 1 0> <1 1 0> 0.141 274.7
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.143 242.8
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.149 194.2
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.170 194.2
InAs (mp-20305) <1 0 0> <1 0 0> 0.170 194.2
CsI (mp-614603) <1 0 0> <1 0 0> 0.200 242.8
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.209 145.7
CdS (mp-672) <1 0 0> <1 0 0> 0.219 145.7
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.232 137.3
Ag (mp-124) <1 1 0> <1 1 0> 0.256 274.7
GdScO3 (mp-5690) <1 0 1> <1 1 1> 0.263 168.2
TbScO3 (mp-31119) <1 0 1> <1 1 1> 0.263 168.2
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.274 274.7
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.282 194.2
DyScO3 (mp-31120) <1 0 1> <1 1 1> 0.287 168.2
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.296 242.8
GaAs (mp-2534) <1 1 0> <1 1 0> 0.306 137.3
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.328 242.8
SiC (mp-7631) <0 0 1> <1 0 0> 0.343 291.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
198 93 93 0 0 0
93 198 93 0 0 0
93 93 198 0 0 0
0 0 0 75 0 0
0 0 0 0 75 0
0 0 0 0 0 75
Compliance Tensor Sij (10-12Pa-1)
7.2 -2.3 -2.3 0 0 0
-2.3 7.2 -2.3 0 0 0
-2.3 -2.3 7.2 0 0 0
0 0 0 13.3 0 0
0 0 0 0 13.3 0
0 0 0 0 0 13.3
Shear Modulus GV
66 GPa
Bulk Modulus KV
128 GPa
Shear Modulus GR
64 GPa
Bulk Modulus KR
128 GPa
Shear Modulus GVRH
65 GPa
Bulk Modulus KVRH
128 GPa
Elastic Anisotropy
0.16
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Fe_pv
Final Energy/Atom
-8.0266 eV
Corrected Energy
-48.1595 eV
-48.1595 eV = -48.1595 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 103618
  • 103619
  • 633420
  • 106674
  • 633429
  • 633433

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)