material
KBe2B3O7
ID:
mp-1019808
DOI:
10.17188/1350581
Final Magnetic Moment0.000 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-2.899 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 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. |
Density2.25 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToK5B19O31 + K2B4O7 + BeO |
Band Gap4.833 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 MauguinP21 [4] |
HallP 2yb |
Point Group2 |
Crystal Systemmonoclinic |
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%)
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| C (mp-48) | <1 0 0> | <0 1 0> | 332.2 |
| LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 332.2 |
| LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 126.4 |
| AlN (mp-661) | <0 0 1> | <0 1 0> | 265.7 |
| AlN (mp-661) | <1 0 0> | <0 1 0> | 265.7 |
| AlN (mp-661) | <1 0 1> | <0 1 0> | 265.7 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 126.4 |
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 101.4 |
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 202.9 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 252.8 |
| DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 332.2 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 260.1 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 202.9 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 252.8 |
| CdWO4 (mp-19387) | <0 1 1> | <0 1 0> | 332.2 |
| CdWO4 (mp-19387) | <1 1 0> | <0 1 0> | 332.2 |
| TePb (mp-19717) | <1 1 0> | <1 0 0> | 126.4 |
| Ni (mp-23) | <1 0 0> | <0 1 0> | 199.3 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 101.4 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 101.4 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 202.9 |
| BN (mp-984) | <1 0 0> | <0 1 0> | 332.2 |
| BN (mp-984) | <1 1 0> | <0 0 1> | 101.4 |
| Al (mp-134) | <1 1 0> | <1 0 0> | 252.8 |
| Al (mp-134) | <1 1 1> | <0 0 1> | 202.9 |
| LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 252.8 |
| LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 332.2 |
| CdTe (mp-406) | <1 1 0> | <1 0 0> | 126.4 |
| SiC (mp-7631) | <1 1 0> | <1 0 0> | 252.8 |
| MgO (mp-1265) | <1 1 0> | <0 1 0> | 332.2 |
| TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 265.7 |
| TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 265.7 |
| Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 202.9 |
| Mg (mp-153) | <1 0 0> | <1 0 0> | 252.8 |
| Mg (mp-153) | <1 0 1> | <0 1 0> | 332.2 |
| Mg (mp-153) | <1 1 0> | <0 1 0> | 199.3 |
| PbSe (mp-2201) | <1 1 1> | <0 0 1> | 202.9 |
| Al2O3 (mp-1143) | <1 0 0> | <1 0 0> | 126.4 |
| GaN (mp-804) | <0 0 1> | <0 1 0> | 332.2 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 252.8 |
| GaN (mp-804) | <1 1 0> | <0 1 0> | 265.7 |
| TbScO3 (mp-31119) | <0 1 0> | <0 1 0> | 332.2 |
| TbScO3 (mp-31119) | <0 1 1> | <1 0 -1> | 260.1 |
| LiAlO2 (mp-3427) | <1 0 1> | <0 1 0> | 332.2 |
| NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 126.4 |
| NdGaO3 (mp-3196) | <0 1 1> | <1 0 -1> | 260.1 |
| MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 202.9 |
| MoSe2 (mp-1634) | <1 0 1> | <1 0 -1> | 260.1 |
| Ga2O3 (mp-886) | <1 1 -1> | <0 1 1> | 242.5 |
| Si (mp-149) | <1 1 0> | <1 0 0> | 126.4 |
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 |
|---|---|---|---|
| NaB3O5 (mp-557406) | 0.7351 | 0.000 | 3 |
| Ag2B8O13 (mp-554873) | 0.6982 | 0.000 | 3 |
| Ca(B3O5)2 (mp-558358) | 0.7078 | 0.000 | 3 |
| Na2B8O13 (mp-542300) | 0.7304 | 0.000 | 3 |
| Bi3B7O12 (mp-768969) | 0.7253 | 0.077 | 3 |
| CsAg2(B5O8)3 (mp-679997) | 0.6802 | 0.000 | 4 |
| K3AlB8O15 (mp-561447) | 0.6779 | 0.000 | 4 |
| SrAgB7O12 (mp-554259) | 0.6999 | 0.000 | 4 |
| RbBe2B3O7 (mp-1020621) | 0.7271 | 0.014 | 4 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Be_sv B O |
Final Energy/Atom-7.3951 eV |
Corrected Energy-605.6745 eV
Uncorrected energy = -576.8205 eV
Composition-based energy adjustment (-0.687 eV/atom x 42.0 atoms) = -28.8540 eV
Corrected energy = -605.6745 eV
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 248204
Submitted by
User remarks:
- Tripotassium hexaberyllium tris(phyllo-heptaoxotriborate)
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)