Material Details

Final Magnetic Moment
10.000 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
-2.053 eV

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

Energy Above Hull / Atom
0.051 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.

2.87 g/cm3

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

Decomposes To
CO2 + V2O3 + Na2VAsCO7 + Na2CO3 + As2O3
Band Gap
0.000 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
Fd3 [203]
F 2 2 3 1d
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.

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
Mg3Mn3(BO5)2 (mp-706550) 4 0.7820
GaNi2BO5 (mp-541269) 4 0.7988
Li2FeCO5 (mp-762024) 4 0.7697
Li2MnCO5 (mp-764236) 4 0.7916
Li3V3(BO5)2 (mp-770170) 4 0.7788
Mn2O3 (mp-771717) 2 1.0617
Fe7O9 (mp-705558) 2 0.9632
Al2O3 (mp-755483) 2 0.9925
Al2O3 (mp-2254) 2 1.0275
Al2O3 (mp-685036) 2 1.0251
Zn(FeO2)2 (mp-697830) 3 0.8310
Mn3BO5 (mp-541746) 3 0.7734
Fe3BO5 (mp-504752) 3 0.7608
Fe3BO5 (mp-510551) 3 0.8001
Ca2(Fe2O3)11 (mp-653005) 3 0.8330
Na6Fe2As(CO4)4 (mp-772200) 5 0.0646
Na6Fe2B4AsO16 (mp-770768) 5 0.1453
Na6Mn2As(CO4)4 (mp-853201) 5 0.1073
Na6Co2As(CO4)4 (mp-771495) 5 0.0897
Na6Cr2As(CO4)4 (mp-770747) 5 0.0480
B (mp-632401) 1 2.0094
Pu (mp-613989) 1 1.9795
C (mp-1008374) 1 2.1143
Si (mp-644693) 1 2.0886
Si (mp-676011) 1 2.0943
Na2Li4Co2C4SO16 (mp-765657) 6 0.8407
Na2Li4Mn2C4SO16 (mp-765654) 6 0.9444
Na2Li4Ni2C4SO16 (mp-765655) 6 0.8013
Na6Ca3MnC6(O9F)2 (mp-767841) 6 1.0117
Na5LiCo2P2(CO7)2 (mp-770326) 6 1.0490
NaAl6Fe3Si6B3O30F (mp-24954) 7 1.6135
CsCrH18Br2N6(ClO4)2 (mp-25512) 7 1.6101
Ca2Al2FeSi4BHO16 (mp-540713) 7 1.6250
CdRe2H16C4S4(NO)8 (mp-733747) 7 1.6560
Na2Ca4ZrNbSi4O17F (mp-6903) 7 1.6925
NaCa3UH16C3SO25F (mp-707264) 8 2.2578
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 1.5491
FeP2H24C8S4NClO4 (mp-744839) 8 2.2678
CoP2H24C8S4NClO4 (mp-746679) 8 2.2422
GaCoPH18C9NCl2O3 (mp-605176) 8 2.2664
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
V: 3.25 eV
VASP PAW: Na_pv V_pv As C O
Final Energy/Atom
-6.6029 eV
Corrected Energy
-412.1721 eV
-412.1721 eV = -382.9708 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 6.7280 eV (MP Advanced Correction)

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)