material

ScFeO3

ID:

mp-771123

DOI:

10.17188/1300317


Material Details

Final Magnetic Moment
30.000 μB

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

Magnetic Ordering
FM
Formation Energy / Atom
-2.891 eV

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

Energy Above Hull / Atom
0.044 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
Fe2O3 + Sc2O3
Band Gap
0.904 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
P63cm [185]
Hall
P 6c 2
Point Group
6mm
Crystal System
hexagonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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%)

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 1 1> <1 0 0> 203.2
CeO2 (mp-20194) <1 0 0> <1 0 0> 270.9
CeO2 (mp-20194) <1 1 1> <0 0 1> 207.2
GaAs (mp-2534) <1 0 0> <1 0 0> 67.7
GaAs (mp-2534) <1 1 0> <0 0 1> 236.8
BaF2 (mp-1029) <1 1 1> <0 0 1> 207.2
AlN (mp-661) <0 0 1> <0 0 1> 207.2
AlN (mp-661) <1 0 0> <0 0 1> 325.6
AlN (mp-661) <1 0 1> <0 0 1> 236.8
AlN (mp-661) <1 1 0> <0 0 1> 266.4
GaN (mp-804) <0 0 1> <0 0 1> 118.4
SiO2 (mp-6930) <0 0 1> <0 0 1> 88.8
GaN (mp-804) <1 0 1> <0 0 1> 355.2
SiO2 (mp-6930) <1 0 0> <0 0 1> 325.6
KCl (mp-23193) <1 1 1> <0 0 1> 207.2
DyScO3 (mp-31120) <0 0 1> <0 0 1> 355.2
DyScO3 (mp-31120) <1 0 0> <0 0 1> 236.8
InAs (mp-20305) <1 1 1> <0 0 1> 207.2
ZnSe (mp-1190) <1 0 0> <1 0 0> 67.7
ZnSe (mp-1190) <1 1 0> <0 0 1> 236.8
CdS (mp-672) <0 0 1> <0 0 1> 207.2
CdS (mp-672) <1 1 0> <0 0 1> 355.2
LiF (mp-1138) <1 0 0> <1 0 0> 67.7
LiF (mp-1138) <1 1 1> <0 0 1> 29.6
KTaO3 (mp-3614) <1 0 0> <0 0 1> 148.0
KTaO3 (mp-3614) <1 1 0> <0 0 1> 118.4
KTaO3 (mp-3614) <1 1 1> <0 0 1> 29.6
LiF (mp-1138) <1 1 0> <0 0 1> 118.4
YVO4 (mp-19133) <0 0 1> <0 0 1> 266.4
Te2Mo (mp-602) <0 0 1> <0 0 1> 207.2
Te2Mo (mp-602) <1 0 1> <0 0 1> 266.4
Ag (mp-124) <1 1 0> <0 0 1> 118.4
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 118.4
GaSe (mp-1943) <0 0 1> <0 0 1> 88.8
BN (mp-984) <1 1 0> <0 0 1> 266.4
Ag (mp-124) <1 0 0> <1 0 0> 67.7
Ag (mp-124) <1 1 1> <0 0 1> 29.6
BN (mp-984) <0 0 1> <0 0 1> 88.8
BN (mp-984) <1 0 1> <0 0 1> 325.6
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 207.2
MoS2 (mp-1434) <0 0 1> <0 0 1> 266.4
Al (mp-134) <1 0 0> <0 0 1> 148.0
Al (mp-134) <1 1 1> <0 0 1> 29.6
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 207.2
Al (mp-134) <1 1 0> <0 0 1> 118.4
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 325.6
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 266.4
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 355.2
TeO2 (mp-2125) <0 0 1> <1 0 1> 295.6
TeO2 (mp-2125) <1 0 1> <0 0 1> 236.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
250 140 120 0 0 -0
140 250 120 0 0 -0
120 120 281 0 0 -0
0 0 0 92 -0 0
0 0 0 -0 92 0
-0 -0 -0 0 0 55
Compliance Tensor Sij (10-12Pa-1)
6.3 -2.8 -1.5 0 0 0
-2.8 6.3 -1.5 0 0 0
-1.5 -1.5 4.8 0 0 0
0 0 0 10.9 0 0
0 0 0 0 10.9 0
0 0 0 0 0 18.3
Shear Modulus GV
74 GPa
Bulk Modulus KV
171 GPa
Shear Modulus GR
70 GPa
Bulk Modulus KR
171 GPa
Shear Modulus GVRH
72 GPa
Bulk Modulus KVRH
171 GPa
Elastic Anisotropy
0.28
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li8VO5F (mp-868364) 0.4420 0.052 4
Li8NiO5F (mp-764727) 0.3845 0.029 4
Li8MnO5F (mp-767793) 0.4891 0.064 4
Li8FeO5F (mp-777221) 0.4287 0.030 4
Li8CoO5F (mp-781501) 0.3885 0.032 4
YMoO3 (mvc-3769) 0.2279 0.150 3
LuGaO3 (mp-768505) 0.2603 0.000 3
LuScO3 (mp-772180) 0.1883 0.040 3
ScGaO3 (mp-769079) 0.1950 0.005 3
TmFeO3 (mp-566279) 0.2136 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+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Fe: 5.3 eV
Pseudopotentials
VASP PAW: Sc_sv Fe_pv O
Final Energy/Atom
-7.8436 eV
Corrected Energy
-264.3483 eV
-264.3483 eV = -235.3090 eV (uncorrected energy) - 16.3980 eV (MP Advanced Correction) - 12.6412 eV (MP Anion Correction)

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)