Tags: Calcium beryllium oxide (12/17/29)

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
-3.199 eV

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

Energy Above Hull / Atom
0.006 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.

2.61 g/cm3

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

Decomposes To
CaO + BeO
Band Gap
3.670 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%)

X-Ray Absorption Spectra


Select an element to display a spectrum averaged over all sites of that element in the structure.

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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]
BaF2 (mp-1029) <1 0 0> <1 0 0> 198.5
MgF2 (mp-1249) <0 0 1> <1 0 0> 198.5
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
CaBi2(PO5)2 (mvc-8700) 4 1.1879
Li6Gd(BO3)3 (mp-16699) 4 1.3289
Bi32P10Pb3O76 (mp-642320) 4 1.3079
Na3Sr(BO2)5 (mp-6775) 4 1.2239
YbLi6(BO3)3 (mp-15363) 4 1.2383
Ba6Si25 (mp-16094) 2 1.6458
Bi13O20 (mp-32597) 2 1.6450
Bi19O30 (mp-773884) 2 1.5762
Bi2O3 (mp-759526) 2 1.6095
C10F3 (mp-647169) 2 1.5839
Li17Ag12F29 (mp-849476) 3 0.2863
Gd8Zr7O26 (mp-676108) 3 1.3426
Ca16(SiN2)17 (mp-1019552) 3 1.1524
Ag7NO11 (mp-34787) 3 1.3408
Cr2Bi28O47 (mp-705619) 3 1.3449
Sr2YAlV2O7 (mvc-364) 5 1.3120
YbNa5H4(C2O7)2 (mp-697925) 5 1.2053
Na5ScH4(C2O7)2 (mp-24144) 5 1.3034
BaFe2P2O7F2 (mp-566925) 5 1.3297
Ca11AlSi3ClO18 (mp-677078) 5 1.3312
B (mp-632401) 1 1.8358
C (mp-568028) 1 2.1021
C (mp-1008374) 1 1.9684
C (mp-568410) 1 2.1166
Si (mp-676011) 1 2.0762
NaZnP2HClO7 (mp-738635) 6 1.4740
P2H19C6I2NCl4 (mp-567256) 6 1.5018
Na3LiCuPCO7 (mp-775936) 6 1.4344
NaLiMn2Fe4(PO4)6 (mp-777193) 6 1.4805
BaSm5Al3Si9N20O (mp-684810) 6 1.4325
H8AuC2S2N4ClO4 (mp-721059) 7 1.6619
Na2Ca3B5H2S2ClO18 (mp-707645) 7 1.5289
CdRe2H16C4S4(NO)8 (mp-733747) 7 1.5761
NaCa2Al2P2H5O11F4 (mp-707176) 7 1.5662
TaSi2PH18C6(NCl3)2 (mp-568259) 7 1.5376
NaCa3UH16C3SO25F (mp-707264) 8 1.6059
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 1.8203
FeP2H24C8S4NClO4 (mp-744839) 8 1.9174
CoP2H24C8S4NClO4 (mp-746679) 8 1.8635
GaCoPH18C9NCl2O3 (mp-605176) 8 1.8586
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: Be_sv O Ca_sv
Final Energy/Atom
-6.8219 eV
Corrected Energy
-416.0362 eV
-416.0362 eV = -395.6698 eV (uncorrected energy) - 20.3664 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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  • 14359

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)