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
-2.060 eV

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

Energy Above Hull / Atom
0.042 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.

4.61 g/cm3

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

Decomposes To
LaBr3 + SrBr2
Band Gap
2.876 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
P1 [2]
-P 1
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%)


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]
KTaO3 (mp-3614) <1 1 0> <0 0 1> 136.0
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.

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
KLa5(CCl5)2 (mp-571240) 4 0.6453
Tb3Co29(Si2B5)2 (mp-16088) 4 0.7771
Nd3Co29(Si2B5)2 (mp-16085) 4 0.7804
Tm3Co29(Si2B5)2 (mp-16092) 4 0.7805
Sm3Co29(Si2B5)2 (mp-16086) 4 0.7791
Nb2P (mp-505064) 2 0.6803
Sc8Te3 (mp-541594) 2 0.6012
Lu11Te4 (mp-569141) 2 0.5993
Ti45Se16 (mp-680260) 2 0.6122
Ti8Se3 (mp-679962) 2 0.6361
Ba9La5Br33 (mp-851112) 3 0.1919
Ba9La5I33 (mp-851110) 3 0.1529
Ca9La5Cl33 (mp-782047) 3 0.1644
Sr9La5Cl33 (mp-782053) 3 0.0604
Ba9La5Cl33 (mp-781880) 3 0.1865
Ba2ZnCuBi2F14 (mvc-1818) 5 1.1071
Ba2CaCuBi2F14 (mvc-1889) 5 0.9586
Ba2CaCuSb2F14 (mvc-1743) 5 1.0536
Ba2CaCuSn2F14 (mvc-2039) 5 1.1035
UTa2S6Cl6O (mp-866812) 5 1.0576
Ta (mp-697196) 1 1.1732
Rb (mp-640416) 1 1.0674
Ga (mp-567540) 1 1.2203
Rb (mp-569688) 1 1.1064
Co (mp-669382) 1 1.1461
Na2Ca9NdY5HoF41 (mp-720432) 6 0.8411
Rb6LiPr11Se12(Cl4O9)4 (mp-645405) 6 1.1910
Rb6LiNd11Se12(Cl4O9)4 (mp-607785) 6 1.1682
KSn2H36C12(Se2N)3 (mp-708999) 6 1.1710
K3ZrHS(OF)5 (mp-707845) 6 1.0391
CdAs2C4SN4(OF6)2 (mp-651073) 7 1.4644
BaH2C4S4N2(O3F4)3 (mp-554761) 7 1.3352
K2Mo2H12C4N(OF3)3 (mp-744190) 7 1.3290
CsCu3As8H24C8(IO2)4 (mp-605196) 7 1.3578
TaSi2PH18C6(NCl3)2 (mp-568259) 7 1.4771
NaCa3UH16C3SO25F (mp-707264) 8 1.7127
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 1.9100
FeP2H24C8S4NClO4 (mp-744839) 8 1.3641
CoP2H24C8S4NClO4 (mp-746679) 8 1.3761
GaCoPH18C9NCl2O3 (mp-605176) 8 1.4054
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: Sr_sv La Br
Final Energy/Atom
-4.0507 eV
Corrected Energy
-380.7634 eV
-380.7634 eV = -380.7634 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)