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
-3.958 eV

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

Energy Above Hull / Atom
0.010 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.

8.77 g/cm3

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

Decomposes To
CaHfO3 + HfO2
Band Gap
4.445 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
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]
Te2Mo (mp-602) <0 0 1> <1 0 0> 176.2
CdWO4 (mp-19387) <1 0 1> <1 0 0> 176.2
Cu (mp-30) <1 1 0> <0 1 0> 185.9
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
Ca2Zr5Ti2O16 (mp-667369) 4 0.5248
La5Re3NiO16 (mp-744078) 4 0.8274
Na2InNiF7 (mp-557278) 4 0.6319
La5FeRe3O16 (mp-743931) 4 0.8257
La5MnRe3O16 (mp-743906) 4 0.7783
Ce16O27 (mp-684594) 2 0.7251
Tb6O11 (mp-16302) 2 0.7049
Pr5O9 (mp-559956) 2 0.7155
Pr9O16 (mp-557002) 2 0.6538
Tb11O20 (mp-17987) 2 0.6905
Ca6Hf19O44 (mp-558489) 3 0.4113
Ca2Hf7O16 (mp-27221) 3 0.5923
Zr5Sc2O13 (mp-675672) 3 0.6372
CaZr4O9 (mp-554190) 3 0.0873
Sr2Zr7O16 (mp-770419) 3 0.6229
Li4Nd3SbTeO12 (mp-677490) 5 1.1860
ZnBi6P2(O7F)2 (mp-561255) 5 1.1615
Li9Nd6Sb3TeO24 (mp-690979) 5 1.1623
H18RuC6(SCl)3 (mp-759409) 5 1.1968
Ba3Ho2Cu2PtO10 (mp-558231) 5 1.1739
B (mp-570602) 1 1.8100
B (mp-632401) 1 1.6184
B (mp-570316) 1 1.8227
B (mp-541848) 1 1.4744
Si (mp-676011) 1 1.6720
KH18OsN6(ClO2)4 (mp-541901) 6 1.1919
KCrH18N6(ClO2)4 (mp-25514) 6 1.1757
RbRuH18N6(ClO2)4 (mp-24680) 6 1.2518
CsCrH18N6(ClO2)4 (mp-25511) 6 1.2974
ZnCrH15N5Cl4F (mp-744625) 6 1.2149
CsCrH18Br2N6(ClO4)2 (mp-25512) 7 1.2840
SbTe6H12C4N(OF5)6 (mp-709549) 7 1.6081
RuH24C7S3NCl3O4 (mp-738597) 7 1.6405
K2Mo2H12C4N(OF3)3 (mp-744190) 7 1.4545
Na2Ca4ZrNbSi4O17F (mp-6903) 7 1.3461
NaCa3UH16C3SO25F (mp-707264) 8 2.2338
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 1.9962
FeP2H24C8S4NClO4 (mp-744839) 8 1.9805
CoP2H24C8S4NClO4 (mp-746679) 8 1.9319
GaCoPH18C9NCl2O3 (mp-605176) 8 1.8566
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 Hf_pv O
Final Energy/Atom
-9.6660 eV
Corrected Energy
-1133.1561 eV
-1133.1561 eV = -1082.5912 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)