material

BaFeO3

ID:

mp-19035

DOI:

10.17188/1193820


Tags: Barium iron(IV) trioxide Barium iron(IV) oxide Barium ferrate(IV)

Material Details

Final Magnetic Moment
4.410 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
-2.254 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
6.10 g/cm3

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

Decomposes To
Stable
Band Gap
0.149 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%)

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]
TiO2 (mp-390) <0 0 1> <1 0 0> 0.001 130.2
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.001 253.3
Al (mp-134) <1 0 0> <1 0 0> 0.002 16.3
Si (mp-149) <1 1 0> <1 1 0> 0.002 253.3
Al (mp-134) <1 1 0> <1 1 0> 0.002 23.0
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.002 197.4
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.002 16.3
Al (mp-134) <1 1 1> <1 1 1> 0.002 28.2
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.002 23.0
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.002 28.2
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.003 211.7
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.003 197.4
C (mp-48) <0 0 1> <1 1 1> 0.005 84.6
ZnO (mp-2133) <0 0 1> <1 1 1> 0.006 28.2
Cu (mp-30) <1 0 0> <1 0 0> 0.009 65.1
KCl (mp-23193) <1 0 0> <1 0 0> 0.013 81.4
NaCl (mp-22862) <1 0 0> <1 0 0> 0.015 32.6
NaCl (mp-22862) <1 1 0> <1 1 0> 0.015 46.0
InAs (mp-20305) <1 1 1> <1 1 1> 0.020 197.4
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.021 146.5
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.022 207.2
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.023 230.2
TePb (mp-19717) <1 1 0> <1 1 0> 0.028 184.2
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.029 197.4
GaSe (mp-1943) <0 0 1> <1 1 1> 0.030 112.8
Ni (mp-23) <1 1 0> <1 1 0> 0.036 69.1
Ni (mp-23) <1 1 1> <1 1 1> 0.037 84.6
CdS (mp-672) <0 0 1> <1 1 1> 0.051 197.4
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.062 115.1
MgO (mp-1265) <1 0 0> <1 0 0> 0.065 146.5
MgO (mp-1265) <1 1 0> <1 1 0> 0.069 207.2
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.072 244.2
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.079 299.3
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.081 276.8
Mg (mp-153) <0 0 1> <1 1 1> 0.082 112.8
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.083 309.3
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.084 46.0
CdTe (mp-406) <1 1 0> <1 1 0> 0.087 184.2
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.088 211.7
WSe2 (mp-1821) <1 0 0> <1 1 0> 0.089 299.3
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.090 32.6
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.092 325.6
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.094 46.0
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.095 253.3
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.095 230.2
C (mp-48) <1 0 0> <1 0 0> 0.095 309.3
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.098 46.0
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.103 169.2
InSb (mp-20012) <1 1 0> <1 1 0> 0.106 184.2
Mg (mp-153) <1 0 1> <1 1 0> 0.114 322.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
195 77 77 0 0 0
77 195 77 0 0 0
77 77 195 0 0 0
0 0 0 87 0 0
0 0 0 0 87 0
0 0 0 0 0 87
Compliance Tensor Sij (10-12Pa-1)
6.6 -1.9 -1.9 0 0 0
-1.9 6.6 -1.9 0 0 0
-1.9 -1.9 6.6 0 0 0
0 0 0 11.5 0 0
0 0 0 0 11.5 0
0 0 0 0 0 11.5
Shear Modulus GV
76 GPa
Bulk Modulus KV
116 GPa
Shear Modulus GR
73 GPa
Bulk Modulus KR
116 GPa
Shear Modulus GVRH
75 GPa
Bulk Modulus KVRH
116 GPa
Elastic Anisotropy
0.18
Poisson's Ratio
0.24

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 Ba_sv
Final Energy/Atom
-6.3248 eV
Corrected Energy
-36.4636 eV
-36.4636 eV = -31.6238 eV (uncorrected energy) - 2.7330 eV (MP Advanced Correction) - 2.1069 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 29096
  • 262131
  • 262132
  • 28917
  • 28918

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)