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
-0.726 eV

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

Energy Above Hull / Atom
0.024 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.

4.75 g/cm3

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

Decomposes To
Band Gap
1.847 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 [1]
P 1
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
La2Nb2N2O5 (mp-776823) 4 0.4623
La2Nb2N2O5 (mp-778375) 4 0.4776
La2Nb2N2O5 (mp-849727) 4 0.4690
La2Nb2N2O5 (mp-849661) 4 0.5052
Gd2Nb2N2O5 (mp-782011) 4 0.4593
In2Br3 (mp-685014) 2 0.6126
Te40Rh31 (mp-684876) 2 0.5522
Nb14S5 (mp-683941) 2 0.6143
Sm6Br13 (mp-672351) 2 0.6292
Nb2P (mp-581991) 2 0.5886
Nd2Ti2O7 (mp-12193) 3 0.4448
TlPbCl3 (mp-676598) 3 0.3886
Pr2Ti2O7 (mp-15201) 3 0.4612
Dy7(TeIr)2 (mp-567598) 3 0.4261
Tb2Ti2O7 (mp-779763) 3 0.4498
YSn3Se2ClO8 (mvc-1255) 5 0.6553
Cu3BiTe2ClO8 (mp-572778) 5 0.6439
SrNd10Se12(Cl2O9)4 (mp-686599) 5 0.6763
Sr16Cu8BC7O40 (mp-686590) 5 0.6878
Dy2CuTe5Br2O13 (mp-559681) 5 0.6708
Pu (mp-542606) 1 1.1116
B (mp-632401) 1 0.8570
B (mp-541848) 1 0.8105
Rb (mp-640416) 1 1.0194
Si (mp-676011) 1 1.0127
UH12C4SN2O9 (mp-698296) 6 0.7814
Rb6LiNd11Se12(Cl4O9)4 (mp-607785) 6 0.8083
Sr10Sm6Al6Si30N54O7 (mp-560093) 6 0.8019
Na2Ca29ZrSi16(O7F2)8 (mp-735808) 6 0.8138
BaSm5Al3Si9N20O (mp-684810) 6 0.8137
Na2Ca3B5H2S2ClO18 (mp-707645) 7 0.9522
K2Mo2H12C4N(OF3)3 (mp-744190) 7 0.8131
CsCu3As8H24C8(IO2)4 (mp-605196) 7 0.9408
TaSi2PH18C6(NCl3)2 (mp-568259) 7 0.8121
Na2Ca4ZrNbSi4O17F (mp-6903) 7 0.9598
NaCa3UH16C3SO25F (mp-707264) 8 1.0629
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 1.3077
FeP2H24C8S4NClO4 (mp-744839) 8 0.9995
CoP2H24C8S4NClO4 (mp-746679) 8 0.9531
GaCoPH18C9NCl2O3 (mp-605176) 8 0.9779
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: In_d Sn_d Br
Final Energy/Atom
-3.0495 eV
Corrected Energy
-243.9605 eV
-243.9605 eV = -243.9605 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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User remarks:
  • ordering of disordered crystal

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)