material
UBr4
ID:
mp-27153
DOI:
10.17188/1201371
- Large change in a lattice parameter during relaxation.
Final Magnetic Moment4.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom-1.324 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. |
Density4.81 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
|---|---|---|---|
| CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 204.1 |
| CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 204.1 |
| BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 272.1 |
| InAs (mp-20305) | <1 1 0> | <1 0 0> | 272.1 |
| Te2W (mp-22693) | <0 1 0> | <1 0 0> | 272.1 |
| Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 272.1 |
| Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 272.1 |
| Ag (mp-124) | <1 1 1> | <1 0 0> | 272.1 |
| Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 68.0 |
| GaSe (mp-1943) | <0 0 1> | <1 0 0> | 204.1 |
| GaSe (mp-1943) | <1 0 0> | <0 0 1> | 201.7 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 201.7 |
| MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 133.0 |
| AlN (mp-661) | <1 0 0> | <1 0 -1> | 236.9 |
| GaN (mp-804) | <1 1 0> | <1 0 0> | 204.1 |
| LiF (mp-1138) | <1 0 0> | <1 0 1> | 249.6 |
| LiTaO3 (mp-3666) | <1 1 0> | <1 0 1> | 124.8 |
| Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 272.1 |
| MgO (mp-1265) | <1 1 1> | <1 0 0> | 272.1 |
| BN (mp-984) | <1 0 0> | <1 0 0> | 136.1 |
| BN (mp-984) | <1 1 0> | <1 0 0> | 68.0 |
| LiNbO3 (mp-3731) | <1 1 0> | <1 0 1> | 124.8 |
| TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 124.8 |
| TiO2 (mp-2657) | <1 0 1> | <1 1 1> | 151.9 |
| TiO2 (mp-2657) | <1 1 0> | <1 0 -1> | 118.5 |
| TiO2 (mp-2657) | <1 1 1> | <1 0 -1> | 118.5 |
| C (mp-66) | <1 0 0> | <1 0 0> | 272.1 |
| C (mp-66) | <1 1 0> | <1 0 0> | 272.1 |
| Mg (mp-153) | <0 0 1> | <1 0 0> | 272.1 |
| Mg (mp-153) | <1 1 0> | <1 0 0> | 204.1 |
| GaP (mp-2490) | <1 1 1> | <1 0 0> | 204.1 |
| Ni (mp-23) | <1 1 1> | <1 0 0> | 272.1 |
| PbSe (mp-2201) | <1 1 0> | <1 0 0> | 272.1 |
| BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 220.4 |
| BaTiO3 (mp-5986) | <1 1 0> | <0 1 0> | 260.1 |
| NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 204.1 |
| SiC (mp-11714) | <1 0 1> | <0 1 0> | 260.1 |
| SiC (mp-11714) | <1 1 0> | <0 1 1> | 266.0 |
| MoSe2 (mp-1634) | <1 1 0> | <1 0 0> | 272.1 |
| Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 272.1 |
| Si (mp-149) | <1 1 0> | <1 0 0> | 204.1 |
| Si (mp-149) | <1 1 1> | <1 0 0> | 204.1 |
| Au (mp-81) | <1 1 1> | <1 0 0> | 272.1 |
| CdSe (mp-2691) | <1 1 0> | <1 0 0> | 272.1 |
| WS2 (mp-224) | <0 0 1> | <0 1 1> | 133.0 |
| C (mp-48) | <0 0 1> | <0 1 0> | 173.4 |
| C (mp-48) | <1 0 0> | <1 0 0> | 136.1 |
| WSe2 (mp-1821) | <1 1 0> | <1 0 0> | 272.1 |
| WSe2 (mp-1821) | <1 1 1> | <1 0 0> | 272.1 |
| ZrO2 (mp-2858) | <1 1 1> | <1 0 0> | 272.1 |
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 |
|---|---|---|---|
| BaYF5 (mp-755751) | 0.6719 | 0.058 | 3 |
| BaYF5 (mp-777233) | 0.5971 | 0.060 | 3 |
| RbRe3Br10 (mp-582648) | 0.6256 | 0.000 | 3 |
| UTe4Br5 (mp-542131) | 0.7452 | 0.042 | 3 |
| CsReOF6 (mp-557451) | 0.7306 | 0.000 | 4 |
| MoF4 (mvc-13531) | 0.5900 | 0.050 | 2 |
| VF5 (mp-764922) | 0.5749 | 0.083 | 2 |
| VF5 (mp-765975) | 0.5196 | 0.082 | 2 |
| ReCl3 (mp-23174) | 0.5774 | 0.000 | 2 |
| VF5 (mp-765782) | 0.5667 | 0.084 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Br U |
Final Energy/Atom-4.8876 eV |
Corrected Energy-48.8763 eV
-48.8763 eV = -48.8763 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 2339
Submitted by
User remarks:
- High pressure experimental phase
- Uranium bromide
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)