material
H9BrO4
ID:
mp-625614
DOI:
10.17188/1278427
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-1.239 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.018 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. |
Density1.80 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH9BrO4 |
Band Gap3.935 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%)
X-Ray Absorption Spectra
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| GaN (mp-804) | <0 0 1> | <0 1 0> | 343.0 |
| GaN (mp-804) | <1 0 0> | <0 1 0> | 294.0 |
| SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 343.0 |
| SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 245.0 |
| AlN (mp-661) | <1 0 0> | <0 1 0> | 245.0 |
| AlN (mp-661) | <1 0 1> | <0 1 0> | 245.0 |
| AlN (mp-661) | <1 1 0> | <0 1 0> | 245.0 |
| AlN (mp-661) | <1 1 1> | <0 1 1> | 289.4 |
| GaAs (mp-2534) | <1 1 1> | <0 1 1> | 289.4 |
| GaN (mp-804) | <1 0 1> | <0 1 0> | 343.0 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 249.3 |
| DyScO3 (mp-31120) | <0 1 0> | <1 1 -1> | 219.2 |
| ZnSe (mp-1190) | <1 1 1> | <0 1 1> | 289.4 |
| KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 343.0 |
| CdS (mp-672) | <1 0 0> | <1 0 -1> | 294.1 |
| CdS (mp-672) | <1 1 0> | <0 0 1> | 249.3 |
| LiF (mp-1138) | <1 0 0> | <0 1 0> | 343.0 |
| LiF (mp-1138) | <1 1 1> | <0 1 0> | 343.0 |
| Ag (mp-124) | <1 0 0> | <0 1 0> | 245.0 |
| Ag (mp-124) | <1 1 0> | <0 1 1> | 96.5 |
| Te2W (mp-22693) | <0 0 1> | <0 1 0> | 245.0 |
| GaSe (mp-1943) | <0 0 1> | <0 1 0> | 343.0 |
| BN (mp-984) | <1 0 1> | <1 1 -1> | 219.2 |
| BN (mp-984) | <1 1 0> | <0 1 0> | 343.0 |
| Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 343.0 |
| BN (mp-984) | <1 1 1> | <0 1 0> | 343.0 |
| MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 245.0 |
| Al (mp-134) | <1 1 1> | <0 1 0> | 343.0 |
| Bi2Se3 (mp-541837) | <1 0 0> | <0 1 0> | 245.0 |
| LiGaO2 (mp-5854) | <0 1 1> | <1 1 -1> | 219.2 |
| TeO2 (mp-2125) | <1 0 0> | <1 1 1> | 144.4 |
| SiC (mp-7631) | <0 0 1> | <0 1 1> | 289.4 |
| C (mp-66) | <1 0 0> | <1 0 0> | 253.1 |
| C (mp-66) | <1 1 0> | <0 1 0> | 147.0 |
| Fe3O4 (mp-19306) | <1 0 0> | <1 1 -1> | 219.2 |
| MgO (mp-1265) | <1 0 0> | <1 0 -1> | 294.1 |
| TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 196.0 |
| TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 245.0 |
| TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 253.1 |
| TiO2 (mp-2657) | <1 1 1> | <0 1 1> | 289.4 |
| GdScO3 (mp-5690) | <0 1 0> | <1 1 -1> | 219.2 |
| Mg (mp-153) | <0 0 1> | <0 1 0> | 245.0 |
| GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 253.1 |
| InP (mp-20351) | <1 0 0> | <0 1 0> | 245.0 |
| TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 249.3 |
| PbS (mp-21276) | <1 0 0> | <0 1 0> | 245.0 |
| InP (mp-20351) | <1 1 0> | <1 0 -1> | 98.0 |
| Ni (mp-23) | <1 0 0> | <0 0 1> | 249.3 |
| Ni (mp-23) | <1 1 0> | <0 1 0> | 294.0 |
| Ni (mp-23) | <1 1 1> | <1 0 -1> | 294.1 |
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 |
|---|---|---|---|
| H7BrO3 (mp-625560) | 0.4783 | 0.016 | 3 |
| H7BrO3 (mp-625555) | 0.4851 | 0.034 | 3 |
| H9BrO4 (mp-625632) | 0.4402 | 0.024 | 3 |
| H9BrO4 (mp-625604) | 0.4800 | 0.028 | 3 |
| H9BrO4 (mp-625653) | 0.4045 | 0.026 | 3 |
| TiH12N3F7 (mp-684736) | 0.7085 | 0.503 | 4 |
| TeH12(Cl2O3)2 (mp-707765) | 0.6776 | 0.017 | 4 |
| MnH6SO6 (mp-735543) | 0.7403 | 0.076 | 4 |
| H5CSO5F3 (mp-706514) | 0.7393 | 0.117 | 5 |
| H9CSO7F3 (mp-720860) | 0.6297 | 0.111 | 5 |
| P2H17C4NO8 (mp-559679) | 0.7468 | 0.096 | 5 |
| H3CSO4F3 (mp-24357) | 0.7103 | 0.133 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: H Br O |
Final Energy/Atom-4.6518 eV |
Corrected Energy-271.7392 eV
-271.7392 eV = -260.5026 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
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)