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
-2.023 eV

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

Energy Above Hull / Atom
0.076 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.

3.61 g/cm3

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

Decomposes To
Na2BiPCO7 + Bi2CO5 + CO2 + Na2CO3
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
F222 [22]
F 2 2
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
MnFeBO4 (mp-771061) 4 0.3456
Mg5B3O9F (mp-560026) 4 0.3499
Al3Si2H3O10 (mp-24601) 4 0.3492
Ca4SmB3O10 (mp-6388) 4 0.3518
Li2Fe(BO3)2 (mp-778811) 4 0.3520
In2S3 (mp-684944) 2 0.4808
Sc2O3 (mp-775837) 2 0.5073
Fe2O3 (mp-628327) 2 0.5241
Al2O3 (mp-2254) 2 0.4972
Al2O3 (mp-685036) 2 0.4627
Li9Cr19O48 (mp-851274) 3 0.3535
Al5BO9 (mp-3281) 3 0.3147
Fe4P2O9 (mp-637226) 3 0.4020
V5BO9 (mp-770506) 3 0.3403
Ni4P2O9 (mp-771899) 3 0.4000
Na5V2P(CO4)4 (mp-779752) 5 0.1493
Na5Bi2P(CO4)4 (mp-774929) 5 0.1483
Na5Bi2P(CO4)4 (mp-778147) 5 0.1381
Na5Sn2P(CO4)4 (mp-776261) 5 0.1442
Na5Bi2P(CO4)4 (mp-776102) 5 0.0988
B (mp-632401) 1 1.1632
C (mp-1008374) 1 1.1485
Si (mp-644693) 1 1.1306
C (mp-680372) 1 1.1654
Si (mp-676011) 1 1.1159
Na2Li4Co2C4SO16 (mp-765657) 6 0.2271
Na2Li4Mn2C4SO16 (mp-765654) 6 0.1970
Na2Li4Ni2C4SO16 (mp-765655) 6 0.2441
Na6Ca3MnC6(O9F)2 (mp-767841) 6 0.3986
Li3VCrP2(O4F)2 (mp-766992) 6 0.4278
NaAl6Fe3Si6B3O30F (mp-24954) 7 0.7167
Ca2Al2FeSi4BHO16 (mp-540713) 7 0.7328
CdRe2H16C4S4(NO)8 (mp-733747) 7 0.7124
K2NaCa2TiSi7HO20 (mp-720410) 7 0.6868
ReH12C2S2N4Cl5O3 (mp-720928) 7 0.7770
NaCa3UH16C3SO25F (mp-707264) 8 1.0216
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 0.7538
FeP2H24C8S4NClO4 (mp-744839) 8 1.2972
CoP2H24C8S4NClO4 (mp-746679) 8 1.2096
GaCoPH18C9NCl2O3 (mp-605176) 8 1.2229
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: Na_pv Bi P C O
Final Energy/Atom
-6.4647 eV
Corrected Energy
-384.4973 eV
-384.4973 eV = -362.0240 eV (uncorrected energy) - 22.4733 eV (MP Anion 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)