Material Details

Final Magnetic Moment
0.000 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
-2.071 eV

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

Energy Above Hull / Atom
0.100 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.

3.01 g/cm3

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

Decomposes To
YBr3 + BaBr2
Band Gap
4.016 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]
-P 2ybc
Point Group
Crystal System

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%)


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
AlFe(WO4)2 (mvc-627) 4 0.7585
MgCuW2O7 (mvc-6738) 4 0.7359
BaNb3NO7 (mp-755621) 4 0.7501
MgVSF5 (mvc-3341) 4 0.6679
Li3V4O11F (mp-764208) 4 0.7844
V9O22 (mp-850238) 2 0.8392
Tb5Te9 (mp-685007) 2 0.8600
V4O9 (mp-504533) 2 0.7296
V2O5 (mp-25646) 2 0.9032
V12O29 (mp-774272) 2 0.8425
Ba6YI15 (mp-776610) 3 0.2115
V8CuO20 (mp-774277) 3 0.6598
KMn4O8 (mp-694957) 3 0.5965
LiV9O22 (mp-773986) 3 0.7207
Na2V6O15 (mp-778594) 3 0.7532
RbMnH4Cl3O2 (mp-25567) 5 0.9775
Nb3ZnFe3(O6F)2 (mp-698668) 5 0.7655
NaMn2Mo2H3O10 (mp-705540) 5 0.7868
Na9CaTa9TiO30 (mp-693144) 5 0.7270
Li5La4TiNb7O28 (mp-781824) 5 0.9796
B (mp-632401) 1 1.2993
Ge (mp-148) 1 1.6782
B (mp-541848) 1 1.5298
Ga (mp-567540) 1 1.6852
Si (mp-676011) 1 1.6428
Cs3KRe6C6(S4N3)2 (mp-555611) 6 1.1196
K2Na2Sb2H6O3F10 (mp-698134) 6 1.1008
KLi2AlSi4(O5F)2 (mp-735824) 6 0.9524
SrLa9Mg2Ga6(FeO14)2 (mp-705586) 6 1.0867
CuH8C2Br3NO (mp-556725) 6 1.0194
KV2H2C8N2(OF)5 (mp-743936) 7 1.3659
Na2H4PtC4Br2(N2O)2 (mp-706285) 7 1.0976
RuH12C4S2N2Cl2O5 (mp-698381) 7 1.2758
ReH22C4S4N8Cl8O3 (mp-720895) 7 1.3782
SnH21C7S4N(O3F)2 (mp-554187) 7 1.2321
NaCa3UH16C3SO25F (mp-707264) 8 1.8840
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 1.7203
FeP2H24C8S4NClO4 (mp-744839) 8 1.6343
CoP2H24C8S4NClO4 (mp-746679) 8 1.6460
GaCoPH18C9NCl2O3 (mp-605176) 8 1.5031
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 Y_sv Br
Final Energy/Atom
-4.0016 eV
Corrected Energy
-352.1400 eV
-352.1400 eV = -352.1400 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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User remarks:
  • supplementary compounds from MIT matgen database

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)