Tags: Barium bis(tetrabromoferrate(III))

Material Details

Final Magnetic Moment
80.000 μB

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

Magnetic Ordering
Formation Energy / Atom
-0.998 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.

3.41 g/cm3

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

Decomposes To
Band Gap
0.926 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
Pbca [61]
-P 2ac 2ab
Point Group
Crystal System
We have not yet calculated a detailed bandstructure for this material
  • 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


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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.


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]
TeO2 (mp-2125) <0 1 1> <0 0 1> 155.3
TeO2 (mp-2125) <1 0 1> <0 0 1> 155.3
Up to 50 entries displayed.
minimal coincident interface area.


A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

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Similar Structures

Explanation of similarity distance measure: Documentation.
material # of elements distance
RbTh2(PO4)3 (mp-554280) 4 0.5385
La3Si2ClO8 (mp-558985) 4 0.4519
Nd3Si2ClO8 (mp-560830) 4 0.4074
KLaCr2O8 (mp-560078) 4 0.5080
Pr3Si2ClO8 (mp-554826) 4 0.3903
SiI2 (mp-541053) 2 0.7587
SiCl4 (mp-28391) 2 0.7844
SiBr2 (mp-504902) 2 0.7555
SiBr4 (mp-574086) 2 0.7986
SiI3 (mp-29109) 2 0.8247
LaPO4 (mp-3962) 3 0.5575
NdPO4 (mp-3584) 3 0.5644
PrPO4 (mp-4589) 3 0.5583
CePO4 (mp-4136) 3 0.5578
Sm(ClO4)3 (mp-768348) 3 0.5555
NaPr9Si6(SO12)2 (mp-686572) 5 0.7269
CaGdTh(PO4)3 (mp-695308) 5 0.5822
BaSm4Si3SeO12 (mp-39866) 5 0.6712
H12C4NClO4 (mp-24767) 5 0.7605
H24C8S(NO2)2 (mp-707249) 5 0.7620
Rb (mp-640416) 1 1.4330
C (mp-1008374) 1 1.5544
Si (mp-644693) 1 1.2820
Si (mp-676011) 1 1.2046
S (mp-608100) 1 1.5208
CsBC3NOF9 (mp-555532) 6 0.9421
AlSiH9C3Cl2O (mp-24308) 6 1.1150
Ba4Na3Nd3P6(O12F)2 (mp-720230) 6 0.9903
NaH12C4S2BrO2 (mp-555975) 6 1.0709
KSn2H36C12(Se2N)3 (mp-708999) 6 0.8378
BaH2C4S4N2(O3F4)3 (mp-554761) 7 1.4242
H16AuC6S2N4ClO4 (mp-705526) 7 1.4151
K2Mo2H12C4N(OF3)3 (mp-744190) 7 1.2256
SiPH18C6INCl (mp-738707) 7 1.2175
MnP2H36C12N6(ClO)2 (mp-743961) 7 1.4839
NaCa3UH16C3SO25F (mp-707264) 8 1.9476
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 1.9828
FeP2H24C8S4NClO4 (mp-744839) 8 1.4241
CoP2H24C8S4NClO4 (mp-746679) 8 1.4311
GaCoPH18C9NCl2O3 (mp-605176) 8 1.3800
Scroll to show top 5 similar elemental, binary, ternary, quaternary, etc. structures.

Calculation Summary

Structure Optimization

Run Type
Energy Cutoff
520 eV
# of K-points
U Values
VASP PAW: Ba_sv Fe_pv Br
Final Energy/Atom
-3.8964 eV
Corrected Energy
-342.8856 eV
-342.8856 eV = -342.8856 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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  • 411066

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)