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
-2.817 eV

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

Energy Above Hull / Atom
0.095 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.

2.63 g/cm3

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

Decomposes To
BaCl2 + YCl3
Band Gap
4.692 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
C2/c [15]
-C 2yc
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.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Similar Structures

Explanation of similarity distance measure: Documentation.
material # of elements distance
Rb2BaNb2Se11 (mp-571293) 4 0.4716
Li8Ni(O2F)2 (mp-868527) 4 0.5048
Na3NbOF6 (mp-561259) 4 0.4907
Li7VO5F (mp-764775) 4 0.5098
Li8VO5F (mp-765837) 4 0.5069
Nb5P3 (mp-648999) 2 0.5325
Ta5P3 (mp-21799) 2 0.5053
Si5Pt6 (mp-29661) 2 0.5380
Nb5As3 (mp-623038) 2 0.5116
Cu9Se5 (mp-685107) 2 0.5441
Y5O4F7 (mp-675109) 3 0.3227
Ba6YBr15 (mp-777731) 3 0.1989
Ba6YI15 (mp-776782) 3 0.2294
Li7(SbS)2 (mp-767321) 3 0.3984
Nb2Tl4Se11 (mp-638104) 3 0.3831
Li10Ti2Mn3Co3O16 (mp-779764) 5 0.7085
CsTmSeCl2O3 (mp-556414) 5 0.6152
UTa2S6Cl6O (mp-866812) 5 0.6415
CsYSeCl2O3 (mp-555160) 5 0.6007
RbErSeCl2O3 (mp-557019) 5 0.5800
B (mp-570602) 1 1.0283
B (mp-632401) 1 0.9123
B (mp-541848) 1 0.7433
Rb (mp-640416) 1 0.8812
Si (mp-676011) 1 0.9791
Ca18Nd2Si3P9(O16F)3 (mp-534782) 6 0.9560
KH6C2S2NO4 (mp-24179) 6 0.9037
Na13Ca7S12Cl2O48F (mp-693393) 6 0.9638
NaCa3SmP3O12F (mp-693612) 6 0.9464
ZnCrH15N5Cl4F (mp-744625) 6 0.9254
RuH12C4S2N2Cl2O5 (mp-698381) 7 1.1135
K2Mo2H12C4N(OF3)3 (mp-744190) 7 0.9674
CsCu3As8H24C8(IO2)4 (mp-605196) 7 1.0417
TaSi2PH18C6(NCl3)2 (mp-568259) 7 1.0946
Na2Ca4ZrNbSi4O17F (mp-6903) 7 1.1245
NaCa3UH16C3SO25F (mp-707264) 8 1.4765
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 1.5243
FeP2H24C8S4NClO4 (mp-744839) 8 1.1768
CoP2H24C8S4NClO4 (mp-746679) 8 1.1241
GaCoPH18C9NCl2O3 (mp-605176) 8 1.1359
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 Cl
Final Energy/Atom
-4.4915 eV
Corrected Energy
-395.2534 eV
-395.2534 eV = -395.2534 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)