material
Li2Ca3Be3Si3(O6F)2
ID:
mp-560036
DOI:
10.17188/1271230
Final Magnetic Moment0.016 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-3.359 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 eVThe 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. |
Density2.87 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap5.735 eVIn 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. |
Hermann MauguinI213 [199] |
HallI 2b 2c 3 |
Point Group23 |
Crystal Systemcubic |
Electronic Structure
Band Structure and Density of States
X-Ray Diffraction
-
Select radiation source:
- 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
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Elasticity
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.
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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| ZrB2O5 (mp-559571) | 0.6746 | 0.000 | 3 |
| Lu3B5O12 (mp-554282) | 0.6207 | 0.001 | 3 |
| Tm3B5O12 (mp-558534) | 0.6201 | 0.000 | 3 |
| Er3B5O12 (mp-560278) | 0.6187 | 0.018 | 3 |
| Yb3B5O12 (mp-556099) | 0.5859 | 0.024 | 3 |
| Sr2MgGe2O7 (mp-972387) | 0.5557 | 0.000 | 4 |
| Gd2Be2GeO7 (mp-650715) | 0.5478 | 0.000 | 4 |
| Pr2Be2GeO7 (mp-14415) | 0.5524 | 0.000 | 4 |
| Sm2Be2GeO7 (mp-14416) | 0.5500 | 0.000 | 4 |
| La2Be2GeO7 (mp-19926) | 0.5566 | 0.000 | 4 |
| CaBePO4F (mp-6899) | 0.6401 | 0.006 | 5 |
| Na2ErMoPO8 (mp-567364) | 0.6986 | 0.003 | 5 |
| Na2HoMoPO8 (mp-565656) | 0.7006 | 0.004 | 5 |
| Ba2ZnGe2S6O (mp-17244) | 0.6917 | 0.000 | 5 |
| Na2LuMoPO8 (mp-567034) | 0.6905 | 0.003 | 5 |
| NaCaBeSi2O6F (mp-560721) | 0.5925 | 0.000 | 6 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Ca_sv Be_sv Si O F |
Final Energy/Atom-7.0028 eV |
Corrected Energy-733.9877 eV
-733.9877 eV = -700.2778 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 39389
Submitted by
User remarks:
- Hsianghualite
- Dilithium tricalcium triberyllium tris(silicate) difluoride
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)