Material Details

Final Magnetic Moment
1.481 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
-1.381 eV

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

Energy Above Hull / Atom
0.026 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.

3.08 g/cm3

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

Decomposes To
CaSiN2 + Ca2Si5N8 + CaN6
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
F43m [216]
F 4 2 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%)


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
Na5Nd(WO4)4 (mp-19461) 4 0.4722
Na5La(WO4)4 (mp-558234) 4 0.4637
Na5La(MoO4)4 (mp-19479) 4 0.4561
CaAl2SiO6 (mp-1019573) 4 0.4536
Ca11Si4SO18 (mp-555508) 4 0.4361
K6Sn25 (mp-571066) 2 0.8063
Ba6Si25 (mp-16094) 2 0.7720
Ba6Ge25 (mp-569965) 2 0.7892
Be3P2 (mp-29629) 2 0.7507
Y2O3 (mp-777514) 2 0.8358
Y(CoO2)3 (mvc-16379) 3 0.5122
YTi3O6 (mvc-16087) 3 0.4801
Ca3Ga4O9 (mp-29226) 3 0.5075
LaCrN3 (mp-989612) 3 0.4679
Sr2Cu3O5 (mp-552089) 3 0.4727
Y5Be6Fe3(SiO5)6 (mvc-12314) 5 0.4881
Sr2LiTaN3F (mp-979340) 5 0.4993
Na5Zr4Si3(PO8)3 (mp-686583) 5 0.4413
Ca11AlSi3ClO18 (mp-677078) 5 0.4264
Y4Si2Sn13(SbO14)2 (mvc-9096) 5 0.4319
B (mp-632401) 1 1.0300
Pu (mp-613989) 1 1.3202
B (mp-541848) 1 1.1151
Si (mp-644693) 1 1.1952
Si (mp-676011) 1 1.1530
Na5CaAl5Fe(SiO3)12 (mp-744927) 6 0.6195
CsKNaLi13(SiO4)4 (mp-720245) 6 0.6230
NaCa3AlFe3(SiO3)8 (mp-743726) 6 0.6130
BaSm5Al3Si9N20O (mp-684810) 6 0.5269
KCa5Mg5Al(SiO3)12 (mp-534793) 6 0.5932
KNa2LiTi2Fe2(SiO3)8 (mp-542926) 7 0.8121
CsCrH18Br2N6(ClO4)2 (mp-25512) 7 0.8819
NaCa2Al2P2H5O11F4 (mp-707176) 7 0.7067
K2Mo2H12C4N(OF3)3 (mp-744190) 7 0.8896
Na2Ca4ZrNbSi4O17F (mp-6903) 7 0.8440
NaCa3UH16C3SO25F (mp-707264) 8 1.0052
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 1.2326
FeP2H24C8S4NClO4 (mp-744839) 8 1.1443
CoP2H24C8S4NClO4 (mp-746679) 8 1.0722
GaCoPH18C9NCl2O3 (mp-605176) 8 1.2028
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: Ca_sv Si N
Final Energy/Atom
-7.2705 eV
Corrected Energy
-487.1230 eV
-487.1230 eV = -487.1230 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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User remarks:
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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)