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
-3.101 eV

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

Energy Above Hull / Atom
0.000 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.

4.32 g/cm3

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

Decomposes To
Band Gap
3.259 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
Ia3d [230]
-I 4bd 2c 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 0 0> <1 0 0> 167.9
LiF (mp-1138) <1 0 0> <1 0 0> 167.9
Ge (mp-32) <1 0 0> <1 0 0> 167.9
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
Ca3Ge3(SbO6)2 (mvc-4270) 4 0.0427
Zn3Si3(MoO6)2 (mvc-3917) 4 0.0303
Mg3Mn2(SiO4)3 (mvc-10895) 4 0.0428
Zn3Si3(WO6)2 (mvc-3940) 4 0.0294
Mg3Mn2(SiO4)3 (mp-19541) 4 0.0371
Bi2O3 (mp-637599) 2 0.7913
Be3P2 (mp-29629) 2 0.5431
Cr3C2 (mp-570112) 2 0.6893
W2N (mp-27943) 2 0.7385
Ga2O3 (mp-13134) 2 0.7783
Gd3Fe5O12 (mp-585960) 3 0.1579
Mn5(SiO4)3 (mp-19675) 3 0.0720
Sm3Fe5O12 (mp-19686) 3 0.1674
Tb3Fe5O12 (mp-19710) 3 0.1688
Fe5(SiO4)3 (mp-566529) 3 0.0781
NaCa2V3Zn2O12 (mp-706235) 5 0.1610
Na2CaSn2(GeO4)3 (mp-677095) 5 0.1776
NaCa2V3(CuO6)2 (mp-694896) 5 0.1755
NaCa2Mg2(AsO4)3 (mp-677573) 5 0.1567
NaCa2Mg2V3O12 (mp-706239) 5 0.1764
B (mp-161) 1 1.4341
B (mp-22046) 1 1.0623
B (mp-541848) 1 1.3599
Ga (mp-569007) 1 1.4518
Si (mp-676011) 1 1.3590
Ca4Y2Al7Cr2SiO24 (mp-743704) 6 0.3577
YbNaTiNbO6F (mp-684861) 6 0.6599
Ca11YAl15Cr4SiO48 (mp-743917) 6 0.3159
Ca3Y9Al18CrSiO48 (mp-744910) 6 0.3490
EuNaTiNbO6F (mp-43048) 6 0.6591
CsCrH18Br2N6(ClO4)2 (mp-25512) 7 0.9746
SbTe6H12C4N(OF5)6 (mp-709549) 7 1.0270
K2Mo2H12C4N(OF3)3 (mp-744190) 7 1.0772
RbBiAs6H24C8(S6N)2 (mp-556621) 7 1.0641
KHoRuH8C6(N3O2)2 (mp-24765) 7 1.0401
NaCa3UH16C3SO25F (mp-707264) 8 1.4793
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 1.5529
FeP2H24C8S4NClO4 (mp-744839) 8 1.5266
CoP2H24C8S4NClO4 (mp-746679) 8 1.4275
GaCoPH18C9NCl2O3 (mp-605176) 8 1.5816
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 Y_sv Ge_d O
Final Energy/Atom
-7.2806 eV
Corrected Energy
-616.1572 eV
-616.1572 eV = -582.4473 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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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)