material
SeBr
ID:
mp-540943
DOI:
10.17188/1264876
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 OrderingUnknown |
Formation Energy / Atom-0.094 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density3.40 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSe + SeBr4 |
Band Gap1.737 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/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
Band Structure
Density of States
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
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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) | <0 0 1> | <0 1 1> | 272.2 |
| LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 285.4 |
| LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 243.2 |
| AlN (mp-661) | <0 0 1> | <0 1 0> | 285.4 |
| AlN (mp-661) | <1 0 0> | <0 1 0> | 122.3 |
| AlN (mp-661) | <1 0 1> | <0 1 0> | 163.1 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 81.1 |
| AlN (mp-661) | <1 1 1> | <0 1 0> | 203.8 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 117.4 |
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 81.1 |
| GaAs (mp-2534) | <1 1 0> | <0 1 0> | 326.1 |
| GaN (mp-804) | <0 0 1> | <0 1 0> | 326.1 |
| GaN (mp-804) | <1 0 0> | <0 1 0> | 203.8 |
| GaN (mp-804) | <1 0 1> | <0 1 0> | 244.6 |
| GaN (mp-804) | <1 1 0> | <0 1 0> | 285.4 |
| SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 272.2 |
| KCl (mp-23193) | <1 1 1> | <1 0 -1> | 136.0 |
| BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 162.1 |
| BaF2 (mp-1029) | <1 1 1> | <1 0 -1> | 136.0 |
| SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 203.8 |
| InAs (mp-20305) | <1 1 1> | <1 0 -1> | 136.0 |
| ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 326.1 |
| CdS (mp-672) | <1 0 1> | <0 1 0> | 163.1 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 243.2 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 243.2 |
| DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 285.4 |
| InAs (mp-20305) | <1 1 0> | <0 0 1> | 162.1 |
| Te2W (mp-22693) | <0 1 0> | <0 0 1> | 162.1 |
| TePb (mp-19717) | <1 1 0> | <0 0 1> | 243.2 |
| Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 162.1 |
| KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 163.1 |
| LiF (mp-1138) | <1 0 0> | <0 1 0> | 203.8 |
| LiF (mp-1138) | <1 1 0> | <0 1 0> | 163.1 |
| YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 285.4 |
| Te2Mo (mp-602) | <1 1 1> | <0 1 0> | 285.4 |
| Ag (mp-124) | <1 0 0> | <0 1 0> | 203.8 |
| Ag (mp-124) | <1 1 0> | <0 1 0> | 285.4 |
| GaSe (mp-1943) | <1 0 1> | <0 1 0> | 285.4 |
| BN (mp-984) | <1 0 0> | <1 0 0> | 117.4 |
| Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 272.2 |
| Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 162.1 |
| Bi2Te3 (mp-34202) | <0 0 1> | <1 0 -1> | 136.0 |
| LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 285.4 |
| MoS2 (mp-1434) | <1 0 0> | <0 1 0> | 203.8 |
| BN (mp-984) | <0 0 1> | <0 1 0> | 285.4 |
| BN (mp-984) | <1 1 0> | <1 0 -1> | 136.0 |
| BN (mp-984) | <1 1 1> | <1 0 -1> | 136.0 |
| TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 285.4 |
| MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 326.1 |
| Al (mp-134) | <1 1 0> | <0 1 0> | 163.1 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| As4S3 (mp-557321) | 0.6500 | 0.008 | 2 |
| As4S3 (mp-27543) | 0.6848 | 0.004 | 2 |
| AsS (mp-556328) | 0.6456 | 0.024 | 2 |
| SBr (mp-28099) | 0.6103 | 0.000 | 2 |
| SeCl (mp-504825) | 0.2628 | 0.023 | 2 |
| Se2NCl3 (mp-28791) | 0.7225 | 0.180 | 3 |
| Se2NCl3 (mp-571134) | 0.7096 | 0.184 | 3 |
| SbS8Cl3 (mp-28064) | 0.7054 | 0.000 | 3 |
| NaClO2 (mp-676673) | 0.7253 | 0.307 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points12 |
U Values-- |
PseudopotentialsVASP PAW: Se Br |
Final Energy/Atom-2.6529 eV |
Corrected Energy-42.4459 eV
-42.4459 eV = -42.4459 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 37017
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)