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
-0.888 eV

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

Energy Above Hull / Atom
0.000 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.

4.03 g/cm3

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

Decomposes To
Band Gap
2.370 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
Pnnn [48]
P 2 2 1n
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%)

X-Ray Absorption Spectra


Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.


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
Na3Nd14(RuO6)6 (mp-555804) 4 0.4885
Ce2InCuSe5 (mp-642448) 4 0.6229
Na3Pr14(RuO6)6 (mp-554060) 4 0.4888
NaSr2CrF8 (mp-653560) 4 0.5244
La2CuSnO6 (mp-14735) 4 0.5454
Dy2Sb5 (mp-13451) 2 0.6628
Tl2Br3 (mp-680345) 2 0.6102
Tb2Sb5 (mp-641945) 2 0.6953
Ho2Sb5 (mp-11140) 2 0.6504
Sr4As3 (mp-29424) 2 0.6935
K3(VS2)5 (mp-675593) 3 0.4718
TlW3Br7 (mp-530709) 3 0.0585
KW3Br7 (mp-531952) 3 0.0715
La7(RuO6)3 (mp-555890) 3 0.4748
Sr5(ReO6)2 (mp-555428) 3 0.4518
Na3Ca2Ta3Ti2O15 (mp-677743) 5 0.5899
KRe3Os3(Se4Cl3)2 (mp-720110) 5 0.6210
Na3DyTi2Nb2O12 (mp-689927) 5 0.6043
Na3HoTi2Nb2O12 (mp-676988) 5 0.6303
SrLa7Cu4(SnO6)4 (mp-694970) 5 0.5148
B (mp-161) 1 0.9132
B (mp-632401) 1 0.8033
Ta (mp-697196) 1 1.0177
B (mp-541848) 1 0.9506
Ga (mp-567540) 1 0.9226
NaCrH22N6(Cl2O)2 (mp-850503) 6 0.9321
Na2Sr2Al2PO4F9 (mp-558954) 6 0.7501
NaCaAlH2OF6 (mp-697278) 6 0.9418
SrLa9Mg2Ga6(FeO14)2 (mp-705586) 6 0.8440
RuH12SN4(ClO)2 (mp-773113) 6 0.8458
SbTe7SXeCl(OF4)9 (mp-560359) 7 1.1053
SbTe7SXeCl(OF4)9 (mp-581488) 7 1.1523
CsCrH18Br2N6(ClO4)2 (mp-25512) 7 1.0362
SbTe6H12C4N(OF5)6 (mp-709549) 7 1.0381
K2Mo2H12C4N(OF3)3 (mp-744190) 7 1.0498
NaCa3UH16C3SO25F (mp-707264) 8 1.3833
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 1.4594
FeP2H24C8S4NClO4 (mp-744839) 8 1.3814
CoP2H24C8S4NClO4 (mp-746679) 8 1.3359
GaCoPH18C9NCl2O3 (mp-605176) 8 1.3348
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: Br K_sv Mo_pv
Final Energy/Atom
-4.9873 eV
Corrected Energy
-438.8791 eV
-438.8791 eV = -438.8791 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)