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
-0.270 eV

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

Energy Above Hull / Atom
0.049 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.

6.71 g/cm3

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

Decomposes To
HgBr + Hg6Sb5Br7 + Hg
Band Gap
1.045 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
We have not yet calculated a detailed bandstructure for this material
  • 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.

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0 eV
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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.


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]
CdTe (mp-406) <1 0 0> <0 0 1> 176.6
InP (mp-20351) <1 0 0> <0 0 1> 176.6
InSb (mp-20012) <1 0 0> <0 0 1> 176.6
MgF2 (mp-1249) <0 0 1> <0 0 1> 176.6
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
Ca4Fe5(TeO6)3 (mvc-3160) 4 0.5717
Ca3HfSi2O9 (mp-15003) 4 0.5906
Na3Al2(AsO4)3 (mp-556676) 4 0.5962
Na3SbP2O9 (mp-560642) 4 0.5794
NaFe3Si3O10 (mp-566066) 4 0.5924
MoO2 (mvc-6377) 2 0.6679
Sc7Cl10 (mp-27513) 2 0.6378
Al2O3 (mp-684591) 2 0.6423
Ga2O3 (mp-685090) 2 0.6454
Fe2O3 (mp-609465) 2 0.5688
Ag2Ge2O5 (mp-554988) 3 0.5806
Ti3PbO7 (mp-504427) 3 0.5960
Mg3(PO6)2 (mp-867981) 3 0.5932
Li4Ge9O20 (mp-28016) 3 0.5987
Li2MnF6 (mp-778392) 3 0.5848
Na2TiFe5(Si3O10)2 (mp-566861) 5 0.5911
Al4Si2Sn13(SbO14)2 (mvc-9084) 5 0.5888
Li4Co3Ni3(PO4)6 (mp-769430) 5 0.6093
Li2Mn2P2O7F2 (mp-770546) 5 0.6101
Li4CoNi5(PO4)6 (mp-774312) 5 0.6148
B (mp-632401) 1 1.1341
B (mp-22046) 1 1.2589
B (mp-541848) 1 1.2761
Si (mp-644693) 1 1.2199
Si (mp-676011) 1 1.0847
NaCa2TiSi2O8F (mp-647450) 6 0.6241
Na2Gd2MgSi4(O6F)2 (mp-557538) 6 0.5891
Li4CrCo2Ni3(PO4)6 (mp-776777) 6 0.6237
Li4TiMn3Cr2(PO4)6 (mp-778261) 6 0.6264
CaMg2TiAl2SiO10 (mp-534863) 6 0.5689
KNa2LiTi2Fe2(SiO3)8 (mp-542926) 7 0.7673
Ca2Al2FeSi4BHO16 (mp-540713) 7 0.7194
K2NaCa2TiSi7HO20 (mp-720410) 7 0.7627
RuH24C7S3NCl3O4 (mp-738597) 7 0.8165
Na2Ca4ZrNbSi4O17F (mp-6903) 7 0.6188
NaCa3UH16C3SO25F (mp-707264) 8 1.1713
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 0.9764
FeP2H24C8S4NClO4 (mp-744839) 8 1.2168
CoP2H24C8S4NClO4 (mp-746679) 8 1.1250
GaCoPH18C9NCl2O3 (mp-605176) 8 1.2116
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
Final Energy/Atom
-1.9409 eV
Corrected Energy
-263.9603 eV
-263.9603 eV = -263.9603 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)