material

SrFeO3

ID:

mp-510624

DOI:

10.17188/1263036


Tags: Strontium trioxoferrate Strontium iron(IV) oxide Strontium ferrate(IV)

Material Details

Final Magnetic Moment
4.170 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
-2.333 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
5.31 g/cm3

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

Decomposes To
Stable
Band Gap
0.332 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
Pm3m [221]
Hall
-P 4 2 3
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.000 76.5
InAs (mp-20305) <1 0 0> <1 0 0> 0.001 76.5
WS2 (mp-224) <0 0 1> <1 1 1> 0.002 26.5
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.003 26.5
KCl (mp-23193) <1 1 0> <1 1 0> 0.003 173.1
SiC (mp-8062) <1 0 0> <1 0 0> 0.004 76.5
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.008 61.2
C (mp-48) <1 0 0> <1 1 0> 0.012 173.1
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.012 106.0
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.014 137.7
Ni (mp-23) <1 0 0> <1 0 0> 0.016 61.2
Ag (mp-124) <1 0 0> <1 0 0> 0.018 137.7
Ag (mp-124) <1 1 0> <1 1 0> 0.018 194.8
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.020 30.6
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.020 43.3
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.021 79.5
InP (mp-20351) <1 1 1> <1 1 1> 0.023 185.5
Mg (mp-153) <0 0 1> <1 1 1> 0.024 26.5
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.028 137.7
Mg (mp-153) <1 0 0> <1 1 0> 0.030 151.5
WS2 (mp-224) <1 1 1> <1 1 1> 0.033 79.5
Mg (mp-153) <1 1 0> <1 1 0> 0.035 86.6
MoS2 (mp-1434) <1 1 1> <1 1 0> 0.041 238.0
CdSe (mp-2691) <1 0 0> <1 0 0> 0.048 76.5
CsI (mp-614603) <1 0 0> <1 0 0> 0.049 61.2
CsI (mp-614603) <1 1 0> <1 1 0> 0.049 86.6
CsI (mp-614603) <1 1 1> <1 1 1> 0.050 106.0
GaP (mp-2490) <1 0 0> <1 0 0> 0.051 30.6
GaP (mp-2490) <1 1 0> <1 1 0> 0.052 43.3
GaN (mp-804) <1 0 0> <1 1 0> 0.052 151.5
PbS (mp-21276) <1 1 1> <1 1 1> 0.052 185.5
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.059 185.5
Au (mp-81) <1 0 0> <1 0 0> 0.068 137.7
Au (mp-81) <1 1 0> <1 1 0> 0.068 194.8
GaSb (mp-1156) <1 0 0> <1 0 0> 0.072 76.5
Mg (mp-153) <1 1 1> <1 1 1> 0.077 212.0
MoS2 (mp-1434) <1 1 0> <1 1 0> 0.080 238.0
GaN (mp-804) <1 1 0> <1 1 0> 0.083 86.6
CdS (mp-672) <0 0 1> <1 1 1> 0.083 106.0
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.090 129.8
WS2 (mp-224) <1 1 0> <1 1 0> 0.092 238.0
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.098 30.6
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.099 53.0
PbSe (mp-2201) <1 0 0> <1 0 0> 0.108 76.5
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.112 108.2
GaN (mp-804) <0 0 1> <1 1 1> 0.117 26.5
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.123 185.5
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.126 259.7
Te2W (mp-22693) <0 0 1> <1 0 0> 0.128 336.7
SiC (mp-11714) <1 0 0> <1 1 0> 0.131 281.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
238 78 78 0 0 0
78 238 78 0 0 0
78 78 238 0 0 0
0 0 0 86 0 0
0 0 0 0 86 0
0 0 0 0 0 86
Compliance Tensor Sij (10-12Pa-1)
5 -1.2 -1.2 0 0 0
-1.2 5 -1.2 0 0 0
-1.2 -1.2 5 0 0 0
0 0 0 11.7 0 0
0 0 0 0 11.7 0
0 0 0 0 0 11.7
Shear Modulus GV
83 GPa
Bulk Modulus KV
131 GPa
Shear Modulus GR
83 GPa
Bulk Modulus KR
131 GPa
Shear Modulus GVRH
83 GPa
Bulk Modulus KVRH
131 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.24

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
53.41 0.00 0.00
0.00 53.41 0.00
0.00 0.00 53.41
Dielectric Tensor εij (total)
70.90 0.00 0.00
0.00 70.89 0.00
0.00 0.00 70.80
Polycrystalline dielectric constant εpoly
(electronic contribution)
53.41
Polycrystalline dielectric constant εpoly
(total)
70.86
Refractive Index n
7.31
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
10
U Values
Fe: 5.3 eV
Pseudopotentials
VASP PAW: O Fe_pv Sr_sv
Final Energy/Atom
-6.3551 eV
Corrected Energy
-36.6151 eV
-36.6151 eV = -31.7753 eV (uncorrected energy) - 2.7330 eV (MP Advanced Correction) - 2.1069 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 163228
  • 91062
  • 92335

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)