material

BaFe4O7

ID:

mp-540567

DOI:

10.17188/1264396


Tags: High pressure experimental phase Barium tetrairon(III) oxide

Material Details

Final Magnetic Moment
23.880 μB

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

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-1.845 eV

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

Energy Above Hull / Atom
0.248 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
4.97 g/cm3

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

Decomposes To
Ba(FeO2)2 + Fe2O3
Band Gap
2.050 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
P63/m [176]
Hall
-P 6c
Point Group
6/m
Crystal System
hexagonal
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]
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.000 204.1
Mg (mp-153) <0 0 1> <0 0 1> 0.000 272.1
Cu (mp-30) <1 1 1> <0 0 1> 0.001 22.7
Au (mp-81) <1 1 1> <0 0 1> 0.006 90.7
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.009 158.7
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.012 272.1
WS2 (mp-224) <0 0 1> <0 0 1> 0.012 272.1
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.016 68.0
Ag (mp-124) <1 0 0> <0 0 1> 0.022 362.8
Fe2O3 (mp-24972) <1 0 1> <1 0 1> 0.027 74.8
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.028 123.5
SiC (mp-7631) <0 0 1> <0 0 1> 0.030 158.7
Fe2O3 (mp-24972) <1 1 1> <1 1 1> 0.033 125.6
GaP (mp-2490) <1 1 1> <0 0 1> 0.033 158.7
C (mp-48) <0 0 1> <0 0 1> 0.034 68.0
SiC (mp-11714) <0 0 1> <0 0 1> 0.035 158.7
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.036 71.3
Fe2O3 (mp-24972) <1 1 0> <1 1 0> 0.036 123.5
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.039 22.7
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.040 68.0
Ag (mp-124) <1 1 1> <0 0 1> 0.042 90.7
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.042 285.3
Te2W (mp-22693) <0 1 0> <1 0 0> 0.046 213.9
BN (mp-984) <0 0 1> <0 0 1> 0.047 204.1
Au (mp-81) <1 0 0> <0 0 1> 0.050 362.8
SiC (mp-11714) <1 1 0> <0 0 1> 0.063 272.1
Cu (mp-30) <1 0 0> <1 0 1> 0.067 224.5
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.078 340.1
Mg (mp-153) <1 0 1> <0 0 1> 0.084 317.5
SiC (mp-11714) <1 0 0> <1 0 0> 0.089 285.3
Si (mp-149) <1 1 0> <0 0 1> 0.089 340.1
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.092 340.1
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.096 213.9
PbSe (mp-2201) <1 1 1> <0 0 1> 0.098 68.0
TePb (mp-19717) <1 1 1> <0 0 1> 0.107 294.8
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.110 68.0
ZnO (mp-2133) <1 0 1> <0 0 1> 0.111 294.8
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.111 68.0
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.115 294.8
GaP (mp-2490) <1 1 0> <0 0 1> 0.123 340.1
SiC (mp-8062) <1 1 1> <0 0 1> 0.123 294.8
AlN (mp-661) <0 0 1> <0 0 1> 0.130 158.7
GaSb (mp-1156) <1 1 1> <0 0 1> 0.139 68.0
CdS (mp-672) <1 0 1> <1 0 1> 0.155 224.5
ZnO (mp-2133) <1 0 0> <1 0 1> 0.156 299.3
Ni (mp-23) <1 1 0> <1 0 1> 0.163 299.3
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.166 142.6
Ag (mp-124) <1 1 0> <0 0 1> 0.168 362.8
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.169 340.1
CdSe (mp-2691) <1 1 1> <0 0 1> 0.177 68.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
190 102 70 0 0 -0
102 190 70 0 0 -0
70 70 194 0 0 -0
0 0 0 47 -0 0
0 0 0 -0 47 0
-0 -0 -0 0 0 44
Compliance Tensor Sij (10-12Pa-1)
7.8 -3.6 -1.5 0 0 0
-3.6 7.8 -1.5 0 0 0
-1.5 -1.5 6.3 0 0 0
0 0 0 21.1 0 0
0 0 0 0 21.1 0
0 0 0 0 0 22.8
Shear Modulus GV
50 GPa
Bulk Modulus KV
118 GPa
Shear Modulus GR
49 GPa
Bulk Modulus KR
117 GPa
Shear Modulus GVRH
49 GPa
Bulk Modulus KVRH
118 GPa
Elastic Anisotropy
0.13
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
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
-6.3838 eV
Corrected Energy
-184.9075 eV
-184.9075 eV = -153.2115 eV (uncorrected energy) - 21.8640 eV (MP Advanced Correction) - 9.8321 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 2530
  • 2529
Submitted by
User remarks:
  • High pressure experimental phase
  • Barium tetrairon(III) oxide

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)