material

Ba2FeO4

ID:

mp-561699

DOI:

10.17188/1272210


Tags: Dibarium iron(IV) oxide High pressure experimental phase

Material Details

Final Magnetic Moment
15.999 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
-2.472 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
5.25 g/cm3

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

Decomposes To
Stable
Band Gap
0.406 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
P21/c [14]
Hall
-P 2ybc
Point Group
2/m
Crystal System
monoclinic
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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
GaSb (mp-1156) <1 0 0> <0 0 1> 0.004 193.4
CdSe (mp-2691) <1 0 0> <0 0 1> 0.005 193.4
SiC (mp-11714) <0 0 1> <0 0 1> 0.007 290.0
SiC (mp-7631) <0 0 1> <0 0 1> 0.007 290.0
AlN (mp-661) <0 0 1> <0 0 1> 0.008 338.4
PbSe (mp-2201) <1 0 0> <0 0 1> 0.008 193.4
GaP (mp-2490) <1 0 0> <1 0 1> 0.010 121.0
Bi2Te3 (mp-34202) <0 0 1> <1 0 -1> 0.023 240.9
CaF2 (mp-2741) <1 0 0> <1 0 1> 0.023 121.0
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.031 193.4
SiO2 (mp-6930) <1 1 0> <0 1 0> 0.031 193.0
Fe2O3 (mp-24972) <0 0 1> <0 1 0> 0.034 321.7
BN (mp-984) <1 0 0> <0 0 1> 0.039 96.7
Cu (mp-30) <1 1 0> <0 1 1> 0.042 241.4
Te2Mo (mp-602) <0 0 1> <1 0 -1> 0.046 240.9
GaN (mp-804) <1 0 0> <0 0 1> 0.048 338.4
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.050 193.4
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.053 145.0
NdGaO3 (mp-3196) <1 1 0> <1 0 1> 0.053 121.0
C (mp-48) <1 0 0> <0 0 1> 0.057 96.7
InAs (mp-20305) <1 0 0> <0 0 1> 0.060 193.4
BaTiO3 (mp-5986) <1 1 1> <0 1 0> 0.063 257.4
Si (mp-149) <1 0 0> <1 0 1> 0.065 121.0
ZnO (mp-2133) <1 0 0> <0 0 1> 0.065 193.4
CeO2 (mp-20194) <1 0 0> <1 0 1> 0.070 121.0
TiO2 (mp-390) <1 1 1> <0 1 0> 0.078 321.7
Te2W (mp-22693) <0 1 0> <1 0 -1> 0.078 160.6
C (mp-66) <1 1 0> <0 1 0> 0.079 321.7
GaP (mp-2490) <1 1 0> <0 0 1> 0.082 338.4
C (mp-48) <1 0 1> <0 1 0> 0.082 257.4
CdS (mp-672) <1 0 1> <0 0 1> 0.085 96.7
C (mp-48) <0 0 1> <0 0 1> 0.085 290.0
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.088 145.0
GaN (mp-804) <1 0 1> <0 1 0> 0.091 193.0
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.093 271.8
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.094 271.8
Cu (mp-30) <1 1 1> <0 1 0> 0.100 321.7
Mg (mp-153) <1 0 0> <0 0 1> 0.102 338.4
SiC (mp-7631) <1 0 1> <1 0 1> 0.104 242.1
Ag (mp-124) <1 1 1> <1 0 -1> 0.127 240.9
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.128 338.4
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.132 271.8
Au (mp-81) <1 1 1> <1 0 -1> 0.137 240.9
Te2Mo (mp-602) <1 0 0> <0 1 0> 0.139 321.7
LiAlO2 (mp-3427) <0 0 1> <1 0 1> 0.143 242.1
Te2W (mp-22693) <1 0 0> <0 0 1> 0.143 96.7
SiC (mp-8062) <1 1 0> <0 0 1> 0.148 193.4
SiC (mp-8062) <1 1 1> <0 0 1> 0.152 338.4
GaSe (mp-1943) <1 0 0> <1 0 0> 0.155 271.8
Al2O3 (mp-1143) <0 0 1> <0 1 0> 0.179 257.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
88 42 40 0 1 0
42 124 40 0 4 0
40 40 101 0 12 0
0 0 0 30 0 4
1 4 12 0 29 0
0 0 0 4 0 24
Compliance Tensor Sij (10-12Pa-1)
15.3 -3.7 -4.8 0 1.9 0
-3.7 10.2 -2.5 0 -0.1 0
-4.8 -2.5 13.4 0 -5.2 0
0 0 0 33.9 0 -6.2
1.9 -0.1 -5.2 0 37.1 0
0 0 0 -6.2 0 42.2
Shear Modulus GV
29 GPa
Bulk Modulus KV
62 GPa
Shear Modulus GR
28 GPa
Bulk Modulus KR
59 GPa
Shear Modulus GVRH
29 GPa
Bulk Modulus KVRH
60 GPa
Elastic Anisotropy
0.32
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ba2FeO4 (mp-629724) 0.0324 0.000 3
K2ZnBr4 (mp-23535) 0.4866 0.000 3
EuPSe3 (mp-20742) 0.5253 0.000 3
Ba2VO4 (mp-19096) 0.2834 0.000 3
Ba2SiTe4 (mp-14448) 0.5164 0.000 3
Sm2SiTeO4 (mp-17812) 0.5062 0.007 4
KLaGeS4 (mp-559043) 0.5077 0.000 4
KY(PSe3)2 (mp-571057) 0.4862 0.000 4
Ba2Ge(TeSe)2 (mp-570803) 0.5073 0.000 4
KYbSiS4 (mp-12376) 0.4575 0.000 4
Nd2O5 (mp-985608) 0.7332 0.031 2
Ga2I3 (mp-636675) 0.6773 0.000 2
InI2 (mp-29312) 0.7190 0.000 2
SrLaTl(AsO4)2 (mp-685195) 0.6292 0.000 5
KBiS(ClO2)2 (mp-23645) 0.6688 0.000 5
K2HoPWO8 (mp-565678) 0.6965 0.000 5
K2YbMoPO8 (mp-565817) 0.7297 0.000 5
K2BiMoPO8 (mp-566924) 0.7354 0.000 5
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: Ba_sv Fe_pv O
Final Energy/Atom
-6.2592 eV
Corrected Energy
-197.4274 eV
-197.4274 eV = -175.2588 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 10.9320 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 281028
Submitted by
User remarks:
  • Dibarium iron(IV) oxide
  • High pressure experimental phase

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)