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
-3.779 eV

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

Energy Above Hull / Atom
0.002 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.

5.16 g/cm3

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

Decomposes To
CaZrO3 + ZrO2
Band Gap
3.837 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
C2/c [15]
-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
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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]
LaF3 (mp-905) <0 0 1> <1 0 0> 180.6
LaF3 (mp-905) <1 1 0> <1 0 0> 180.6
Ga2O3 (mp-886) <1 0 1> <1 0 0> 180.6
CdWO4 (mp-19387) <1 0 1> <1 0 0> 180.6
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
Ca2Zr5Ti2O16 (mp-667369) 4 0.3203
Pr5Ti4FeO17 (mp-579139) 4 0.3808
Na2InNiF7 (mp-557278) 4 0.4496
Nd5Ti4FeO17 (mp-578903) 4 0.3551
Nd7V(Se2O)4 (mp-704623) 4 0.4988
Sm11Br24 (mp-684193) 2 0.3906
Tb6O11 (mp-16302) 2 0.4038
Pr5O9 (mp-559956) 2 0.3763
Pr9O16 (mp-557002) 2 0.3658
Tb11O20 (mp-17987) 2 0.3958
Ca6Hf19O44 (mp-558489) 3 0.2134
CaHf4O9 (mp-558164) 3 0.0614
Sr2Hf7O16 (mp-757149) 3 0.3200
Ba2Zr7O16 (mp-769802) 3 0.3178
Sr2Zr7O16 (mp-770419) 3 0.3155
Y4TiSi2(O3F2)3 (mp-554376) 5 0.7220
Pr30Ti24Se58I8O25 (mp-556938) 5 0.7089
Ba3Y2Cu2PtO10 (mp-6829) 5 0.7425
Sr2Cu2Te(BrO3)2 (mp-555814) 5 0.7263
Ba3Ho2Cu2PtO10 (mp-558231) 5 0.7230
B (mp-570602) 1 1.0978
B (mp-632401) 1 1.0663
B (mp-570316) 1 1.1203
B (mp-541848) 1 0.8367
Si (mp-676011) 1 1.1742
KH18OsN6(ClO2)4 (mp-541901) 6 0.8872
BaNa5Ca7P6(O8F)3 (mp-693753) 6 0.8437
KCrH18N6(ClO2)4 (mp-25514) 6 0.8821
ZnCrH15N5Cl4F (mp-744625) 6 0.7759
BaSm5Al3Si9N20O (mp-684810) 6 0.8515
CsCrH18Br2N6(ClO4)2 (mp-25512) 7 0.9637
SbTe6H12C4N(OF5)6 (mp-709549) 7 1.0640
K2Mo2H12C4N(OF3)3 (mp-744190) 7 0.9858
TaSi2PH18C6(NCl3)2 (mp-568259) 7 1.0779
Na2Ca4ZrNbSi4O17F (mp-6903) 7 0.9432
NaCa3UH16C3SO25F (mp-707264) 8 1.4708
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 1.4318
FeP2H24C8S4NClO4 (mp-744839) 8 1.3571
CoP2H24C8S4NClO4 (mp-746679) 8 1.2783
GaCoPH18C9NCl2O3 (mp-605176) 8 1.3259
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 Zr_sv O
Final Energy/Atom
-9.0853 eV
Corrected Energy
-1068.1146 eV
-1068.1146 eV = -1017.5497 eV (uncorrected energy) - 50.5649 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)