material

ScVFe

ID:

mp-631302

DOI:

10.17188/1279052


Material Details

Final Magnetic Moment
-0.021 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Ferri
Formation Energy / Atom
0.679 eV

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

Energy Above Hull / Atom
0.852 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
5.22 g/cm3

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

Decomposes To
ScFe2 + V3Fe + Sc
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
F43m [216]
Hall
F 4 2 3
Point Group
43m
Crystal System
cubic
We have not yet calculated a detailed bandstructure for this material

X-Ray Diffraction

    Select radiation source:
  • 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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
AlN (mp-661) <1 0 1> <1 0 0> 200.4
AlN (mp-661) <1 1 1> <1 0 0> 200.4
GaAs (mp-2534) <1 0 0> <1 0 0> 33.4
GaAs (mp-2534) <1 1 0> <1 1 0> 47.2
BaF2 (mp-1029) <1 0 0> <1 0 0> 167.0
GaN (mp-804) <1 0 0> <1 1 0> 330.6
GaN (mp-804) <1 1 1> <1 0 0> 267.1
KCl (mp-23193) <1 0 0> <1 0 0> 167.0
DyScO3 (mp-31120) <0 1 0> <1 0 0> 133.6
DyScO3 (mp-31120) <1 0 0> <1 1 0> 47.2
DyScO3 (mp-31120) <1 1 0> <1 1 0> 188.9
ZnSe (mp-1190) <1 0 0> <1 0 0> 33.4
ZnSe (mp-1190) <1 1 0> <1 1 0> 47.2
ZnSe (mp-1190) <1 1 1> <1 1 1> 57.8
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 173.5
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 231.3
AlN (mp-661) <0 0 1> <1 1 1> 231.3
AlN (mp-661) <1 0 0> <1 1 1> 289.2
AlN (mp-661) <1 1 0> <1 0 0> 300.5
CdS (mp-672) <0 0 1> <1 0 0> 300.5
LiF (mp-1138) <1 0 0> <1 0 0> 33.4
LiF (mp-1138) <1 1 1> <1 0 0> 233.7
YVO4 (mp-19133) <0 0 1> <1 0 0> 267.1
CeO2 (mp-20194) <1 0 0> <1 0 0> 267.1
GaAs (mp-2534) <1 1 1> <1 1 1> 57.8
GaN (mp-804) <0 0 1> <1 0 0> 333.9
GaN (mp-804) <1 0 1> <1 0 0> 200.4
TePb (mp-19717) <1 1 0> <1 1 0> 188.9
Te2Mo (mp-602) <0 0 1> <1 1 1> 173.5
Ag (mp-124) <1 1 0> <1 1 0> 47.2
Ag (mp-124) <1 1 1> <1 0 0> 233.7
GaSe (mp-1943) <0 0 1> <1 1 0> 188.9
SiO2 (mp-6930) <1 0 1> <1 1 0> 141.7
DyScO3 (mp-31120) <0 0 1> <1 1 0> 94.4
DyScO3 (mp-31120) <1 0 1> <1 0 0> 167.0
InAs (mp-20305) <1 0 0> <1 0 0> 300.5
KTaO3 (mp-3614) <1 0 0> <1 0 0> 33.4
KTaO3 (mp-3614) <1 1 0> <1 1 0> 47.2
BN (mp-984) <1 0 0> <1 0 0> 100.2
BN (mp-984) <1 0 1> <1 0 0> 267.1
BN (mp-984) <1 1 0> <1 1 0> 330.6
Al (mp-134) <1 0 0> <1 0 0> 33.4
Al (mp-134) <1 1 1> <1 0 0> 167.0
KTaO3 (mp-3614) <1 1 1> <1 0 0> 167.0
CdS (mp-672) <1 0 0> <1 0 0> 167.0
CdS (mp-672) <1 0 1> <1 1 1> 231.3
CdS (mp-672) <1 1 0> <1 1 1> 289.2
CdS (mp-672) <1 1 1> <1 0 0> 267.1
LiF (mp-1138) <1 1 0> <1 1 0> 47.2
Te2W (mp-22693) <0 1 1> <1 1 0> 283.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
77 38 38 0 -0 -0
38 77 38 -0 0 0
38 38 77 0 0 0
0 -0 0 -42 -0 -0
-0 0 0 -0 -42 -0
-0 0 0 -0 -0 -42
Compliance Tensor Sij (10-12Pa-1)
19 -6.2 -6.2 0 0 0
-6.2 19 -6.2 0 0 0
-6.2 -6.2 19 0 0 0
0 0 0 -23.9 0 0
0 0 0 0 -23.9 0
0 0 0 0 0 -23.9
Shear Modulus GV
-17 GPa
Bulk Modulus KV
51 GPa
Shear Modulus GR
170 GPa
Bulk Modulus KR
51 GPa
Shear Modulus GVRH
77 GPa
Bulk Modulus KVRH
51 GPa
Elastic Anisotropy
-5.51
Poisson's Ratio
-0.00

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ThH2 (mp-1008734) 0.0000 0.010 2
CrN2 (mp-1014264) 0.0000 0.891 2
PdO2 (mp-752735) 0.0000 0.226 2
PdN2 (mp-1008820) 0.0000 1.404 2
MgH2 (mp-1008901) 0.0000 0.109 2
LiTiRe (mp-631319) 0.0000 1.313 3
KAgO (mp-1009048) 0.0000 0.447 3
BaTaB (mp-631570) 0.0000 2.055 3
MnVNi (mp-631555) 0.0000 0.826 3
YbBiPt (mp-1018106) 0.0000 0.000 3
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Sc_sv V_pv Fe_pv
Final Energy/Atom
-7.2815 eV
Corrected Energy
-21.8445 eV
-21.8445 eV = -21.8445 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)