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
-0.605 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
0.813 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
R3 [148]
-R 3
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.


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]
GaAs (mp-2534) <1 1 1> <0 0 1> 171.2
ZnSe (mp-1190) <1 1 1> <0 0 1> 171.2
NaCl (mp-22862) <1 1 1> <0 0 1> 171.2
Ge (mp-32) <1 1 1> <0 0 1> 171.2
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
ZnCu2(SnO4)2 (mvc-10359) 4 0.3097
Mg2BiWO6 (mvc-5927) 4 0.2589
Ca4Cu5(TeO6)3 (mvc-2833) 4 0.2555
Mg2MnWO6 (mvc-5930) 4 0.2831
Li3VOF5 (mp-765453) 4 0.3111
IrSe3 (mp-685099) 2 0.4414
MnN (mvc-13808) 2 0.4352
V4O7 (mp-715493) 2 0.4339
V4O7 (mp-715457) 2 0.4002
Ti4O7 (mp-778663) 2 0.4225
Mg(SbO2)4 (mvc-2858) 3 0.2850
Zn(SbO2)4 (mvc-2876) 3 0.2690
Mg(SnO2)2 (mvc-5975) 3 0.3271
Li3VF6 (mp-776733) 3 0.3053
Li3FeF6 (mp-778250) 3 0.3145
Ba2Tl2Zn2Sn3O10 (mvc-2762) 5 0.3444
Ba2Mg2Tl2W3O10 (mvc-3066) 5 0.4088
Li4CrFe(WO6)2 (mp-770069) 5 0.4114
Na5Ce3Ti6Nb2O24 (mp-691045) 5 0.4104
Li4Ti4Mn4NiO18 (mp-769448) 5 0.3756
B (mp-632401) 1 0.7186
Ge (mp-148) 1 1.0490
Pu (mp-613989) 1 1.0535
Si (mp-644693) 1 1.0153
Si (mp-676011) 1 0.8000
KCdCu7Se2Cl9O8 (mp-553914) 6 0.4891
SrLa9Mg2Ga6(FeO14)2 (mp-705586) 6 0.5108
Li4MnCr2Fe3(PO4)6 (mp-779026) 6 0.5742
Ba2Ho2Al3Si5N11O3 (mp-684935) 6 0.4918
Sr2Er2Al3Si5N11O3 (mp-685002) 6 0.4868
KNa2LiTi2Fe2(SiO3)8 (mp-542926) 7 0.8381
CsCrH18Br2N6(ClO4)2 (mp-25512) 7 0.8537
NaAgH16C4S4(NO5)2 (mp-605018) 7 0.8563
ReH22C4S4N8Cl8O3 (mp-707926) 7 0.8619
Na2Ca4ZrNbSi4O17F (mp-6903) 7 0.8334
NaCa3UH16C3SO25F (mp-707264) 8 1.2471
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 1.0660
FeP2H24C8S4NClO4 (mp-744839) 8 1.2226
CoP2H24C8S4NClO4 (mp-746679) 8 1.1540
GaCoPH18C9NCl2O3 (mp-605176) 8 1.2462
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: K_sv In_d Se
Final Energy/Atom
-3.6708 eV
Corrected Energy
-121.1367 eV
-121.1367 eV = -121.1367 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)