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
-1.552 eV

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

Energy Above Hull / Atom
0.078 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.

3.73 g/cm3

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

Decomposes To
BaI2 + YI3
Band Gap
2.802 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
  • 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
K5Ag(NO)2 (mp-643123) 4 0.2894
SrLiAlF6 (mp-555591) 4 0.3380
K4Zr6CBr18 (mp-627575) 4 0.3104
Li2V(OF)2 (mp-764705) 4 0.3294
Li2VOF3 (mp-767622) 4 0.3378
W3O8 (mvc-15486) 2 0.3706
Mo3O8 (mvc-15991) 2 0.3577
Sb2O5 (mp-771699) 2 0.3382
Na2S5 (mp-28127) 2 0.3043
Te2O5 (mp-12177) 2 0.3729
Bi6PtBr10 (mp-583499) 3 0.2701
AgTeO3 (mp-561489) 3 0.2741
Ba3Y2Cl12 (mp-768957) 3 0.2427
Ba3Y2Br12 (mp-777292) 3 0.2500
Nd4Ni3O10 (mp-567184) 3 0.2752
Sr2La2MgTi3O12 (mp-694982) 5 0.3460
Ca6La14Mg7Ti13O60 (mp-720199) 5 0.3328
Sr6La14Mg7Ti13O60 (mp-691028) 5 0.3509
Sr5La3Mn8(O5F)4 (mp-698712) 5 0.3267
Hg12SbBr(ClO3)2 (mp-642625) 5 0.3011
B (mp-632401) 1 0.7565
B (mp-541848) 1 0.8974
S (mp-655141) 1 0.9508
Ga (mp-567540) 1 0.8377
Si (mp-676011) 1 0.8370
NaNdTiNbO6F (mp-43134) 6 0.6235
NaGdTiNbO6F (mp-42981) 6 0.5768
SbH3CSCl6O (mp-561214) 6 0.6072
K6Na2MnH24(WO6)6 (mp-766955) 6 0.5963
NaYTiNbO6F (mp-42599) 6 0.5963
SbTe7SXeCl(OF4)9 (mp-560359) 7 0.7956
NaAgH16C4S4(NO5)2 (mp-605018) 7 0.7143
RuH12C4S2N2Cl2O5 (mp-698381) 7 0.8051
SbTe6H12C4N(OF5)6 (mp-709549) 7 0.8088
Na2Ca4ZrNbSi4O17F (mp-6903) 7 0.7887
NaCa3UH16C3SO25F (mp-707264) 8 1.2606
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 1.0754
FeP2H24C8S4NClO4 (mp-744839) 8 1.2048
CoP2H24C8S4NClO4 (mp-746679) 8 1.1234
GaCoPH18C9NCl2O3 (mp-605176) 8 1.1967
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 I
Final Energy/Atom
-3.7253 eV
Corrected Energy
-253.3172 eV
-253.3172 eV = -253.3172 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)