Material Details

Final Magnetic Moment
0.999 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
-1.642 eV

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

Energy Above Hull / Atom
0.015 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.

3.01 g/cm3

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

Decomposes To
Na5InO4 + Na2O
Band Gap
1.278 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
Cc [9]
C 2yc
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]
Ag (mp-124) <1 1 0> <0 1 0> 147.9
Au (mp-81) <1 1 0> <0 1 0> 147.9
Cu (mp-30) <1 1 0> <0 1 0> 147.9
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
K2Sm2As2Se9 (mp-571473) 4 0.6788
Yb3K6(PS4)5 (mp-683975) 4 0.6712
Sm8CrTe13Cl (mp-680161) 4 0.6648
La6Ti3Se9O5 (mp-680312) 4 0.7220
In3Bi7(Pb2S9)2 (mp-651005) 4 0.6640
Tm15S22 (mp-637631) 2 0.6324
Er2S3 (mp-9092) 2 0.5988
Tm2S3 (mp-2309) 2 0.6062
Y2O3 (mp-777514) 2 0.5995
Cu19Se11 (mp-684970) 2 0.5871
Yb14Ti10O41 (mp-676987) 3 0.5382
Yb11(U2S11)2 (mp-683986) 3 0.5461
Sr17(Ta5S21)2 (mp-532315) 3 0.5023
Tb3In5S12 (mp-20606) 3 0.5569
Ce2Nd2O7 (mp-38284) 3 0.5263
Pr30Ti24Se58I8O25 (mp-556938) 5 0.7095
Li9Nd6Sb3TeO24 (mp-690979) 5 0.7443
Ba13Dy8Zn4Pt4O37 (mp-555356) 5 0.6933
Ba4LaGe3SbSe13 (mp-683936) 5 0.7367
Sr5Li25La7Nb8O48 (mp-686239) 5 0.6610
B (mp-632401) 1 0.9814
Pu (mp-613989) 1 1.2997
B (mp-541848) 1 0.9064
Rb (mp-640416) 1 1.3619
Si (mp-676011) 1 1.2303
Ca10TaTi8Al(SiO5)10 (mp-696633) 6 0.9168
Na2SrLiVP2O9 (mp-763837) 6 0.9428
Pr20AlSi19N33Cl2O19 (mp-721011) 6 0.7467
Na2Ca29ZrSi16(O7F2)8 (mp-735808) 6 0.8658
BaSm5Al3Si9N20O (mp-684810) 6 0.8789
CsCrH18Br2N6(ClO4)2 (mp-25512) 7 1.0628
K2Mo2H12C4N(OF3)3 (mp-744190) 7 0.9404
SnH21C7S4N(O3F)2 (mp-554187) 7 1.2151
TaSi2PH18C6(NCl3)2 (mp-568259) 7 1.1566
Na2Ca4ZrNbSi4O17F (mp-6903) 7 1.0983
NaCa3UH16C3SO25F (mp-707264) 8 1.4278
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 1.5801
FeP2H24C8S4NClO4 (mp-744839) 8 1.1540
CoP2H24C8S4NClO4 (mp-746679) 8 1.1403
GaCoPH18C9NCl2O3 (mp-605176) 8 1.2961
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: In_d Na_pv O
Final Energy/Atom
-4.2020 eV
Corrected Energy
-438.4839 eV
-438.4839 eV = -411.7969 eV (uncorrected energy) - 26.6870 eV (MP Anion Correction)

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)