material
MnB4O7
ID:
mp-566848
DOI:
10.17188/1273577
Final Magnetic Moment10.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.709 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.061 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. |
Density3.61 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnB4O7 |
Band Gap5.030 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 MauguinCmcm [63] |
Hall-C 2c 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
Band Structure
Density of States
sign indicates spin ↑ ↓
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
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 287.9 |
| AlN (mp-661) | <1 0 0> | <0 1 0> | 246.6 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 172.8 |
| GaN (mp-804) | <0 0 1> | <0 1 0> | 246.6 |
| GaN (mp-804) | <1 0 1> | <0 1 0> | 317.0 |
| GaN (mp-804) | <1 1 1> | <0 1 0> | 317.0 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 221.1 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 93.5 |
| DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 211.4 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 172.8 |
| KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 317.0 |
| LiF (mp-1138) | <1 0 0> | <0 1 0> | 281.8 |
| LiF (mp-1138) | <1 1 0> | <0 1 0> | 317.0 |
| Te2W (mp-22693) | <0 1 1> | <0 0 1> | 294.8 |
| Te2W (mp-22693) | <1 0 0> | <1 1 0> | 202.5 |
| YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 270.0 |
| TePb (mp-19717) | <1 0 0> | <0 1 0> | 176.1 |
| TePb (mp-19717) | <1 1 0> | <0 1 1> | 245.0 |
| Ag (mp-124) | <1 0 0> | <1 0 1> | 280.6 |
| Ag (mp-124) | <1 1 1> | <0 1 0> | 211.4 |
| GaSe (mp-1943) | <0 0 1> | <0 1 0> | 176.1 |
| GaSe (mp-1943) | <1 1 1> | <0 1 1> | 245.0 |
| BN (mp-984) | <0 0 1> | <1 1 0> | 202.5 |
| LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 287.9 |
| Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 230.4 |
| Al (mp-134) | <1 0 0> | <0 1 0> | 281.8 |
| Al (mp-134) | <1 1 0> | <0 1 0> | 317.0 |
| LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 67.5 |
| LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 281.8 |
| CdTe (mp-406) | <1 0 0> | <0 1 0> | 176.1 |
| CdTe (mp-406) | <1 1 0> | <0 1 1> | 245.0 |
| TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 221.1 |
| LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 287.9 |
| LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 287.9 |
| MgO (mp-1265) | <1 1 1> | <0 1 0> | 281.8 |
| TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 176.1 |
| TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 287.9 |
| TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 176.1 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 221.1 |
| AlN (mp-661) | <1 0 1> | <1 0 0> | 287.9 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 221.1 |
| AlN (mp-661) | <1 1 1> | <0 1 0> | 140.9 |
| GaN (mp-804) | <1 0 0> | <1 1 0> | 67.5 |
| GaN (mp-804) | <1 1 0> | <1 0 0> | 57.6 |
| DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 221.1 |
| KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 281.8 |
| CdS (mp-672) | <0 0 1> | <1 0 0> | 230.4 |
| CdS (mp-672) | <1 0 0> | <0 1 0> | 140.9 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 221.1 |
| CdS (mp-672) | <1 1 0> | <0 0 1> | 147.4 |
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 |
|---|---|---|---|
| Co3B7ClO13 (mp-25674) | 0.6026 | 0.000 | 4 |
| BaZn2Si2O7 (mp-560441) | 0.3988 | 0.000 | 4 |
| Fe3B7ClO13 (mp-566887) | 0.5897 | 0.000 | 4 |
| Zn3B7ClO13 (mp-23609) | 0.6020 | 0.001 | 4 |
| LiFeSiO4 (mp-762696) | 0.6278 | 0.083 | 4 |
| CaGa4O7 (mp-17914) | 0.3608 | 0.000 | 3 |
| SrGa4O7 (mp-18253) | 0.4990 | 0.000 | 3 |
| CaAl4O7 (mp-4867) | 0.4378 | 0.000 | 3 |
| ZnB4O7 (mp-558690) | 0.2279 | 0.058 | 3 |
| NiB4O7 (mp-566135) | 0.4539 | 0.012 | 3 |
| NaLiZnP2O7 (mp-676483) | 0.3771 | 0.000 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points12 |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mn_pv B O |
Final Energy/Atom-8.0277 eV |
Corrected Energy-205.8575 eV
-205.8575 eV = -192.6637 eV (uncorrected energy) - 9.8321 eV (MP Anion Correction) - 3.3617 eV (MP Advanced Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 391409
Submitted by
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)