material
DyBr2
ID:
mp-30025
DOI:
10.17188/1204457
Final Magnetic Moment0.002 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-1.444 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.203 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. |
Density6.29 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToDyBr3 + Dy |
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 MauguinPbca [61] |
Hall-P 2ac 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
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
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
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] |
|---|---|---|---|
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 207.3 |
| CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 101.8 |
| GaN (mp-804) | <1 0 0> | <1 1 0> | 134.5 |
| DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 263.6 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 311.0 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 311.0 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 207.3 |
| AlN (mp-661) | <1 0 0> | <0 1 1> | 204.0 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 311.0 |
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 207.3 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 207.3 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 207.3 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 311.0 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 259.2 |
| TePb (mp-19717) | <1 0 0> | <0 1 0> | 87.9 |
| TePb (mp-19717) | <1 1 0> | <0 0 1> | 311.0 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 207.3 |
| Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 101.8 |
| GaSe (mp-1943) | <0 0 1> | <1 0 0> | 101.8 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 259.2 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 155.5 |
| CdS (mp-672) | <1 0 1> | <1 0 1> | 228.5 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 207.3 |
| BN (mp-984) | <1 1 0> | <1 0 0> | 101.8 |
| LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 207.3 |
| LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 155.5 |
| Al (mp-134) | <1 0 0> | <0 0 1> | 311.0 |
| Al (mp-134) | <1 1 1> | <0 0 1> | 207.3 |
| CdTe (mp-406) | <1 0 0> | <0 1 0> | 87.9 |
| TeO2 (mp-2125) | <0 1 0> | <0 1 1> | 204.0 |
| LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 134.5 |
| CdTe (mp-406) | <1 1 0> | <0 0 1> | 311.0 |
| SiC (mp-7631) | <1 0 0> | <1 0 1> | 228.5 |
| LiTaO3 (mp-3666) | <1 0 1> | <1 0 1> | 228.5 |
| SiC (mp-7631) | <0 0 1> | <0 0 1> | 207.3 |
| LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 207.3 |
| Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 207.3 |
| TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 87.9 |
| TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 263.6 |
| TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 155.5 |
| GdScO3 (mp-5690) | <0 1 1> | <0 1 0> | 263.6 |
| LaF3 (mp-905) | <1 0 1> | <0 0 1> | 207.3 |
| PbS (mp-21276) | <1 0 0> | <0 1 0> | 175.8 |
| GaP (mp-2490) | <1 1 0> | <0 0 1> | 207.3 |
| GaP (mp-2490) | <1 1 1> | <1 0 0> | 101.8 |
| InP (mp-20351) | <1 0 0> | <0 1 0> | 175.8 |
| TbScO3 (mp-31119) | <0 1 1> | <0 1 0> | 263.6 |
| TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 311.0 |
| InSb (mp-20012) | <1 1 0> | <0 0 1> | 311.0 |
| BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 311.0 |
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 |
|---|---|---|---|
| LiCuS (mp-753508) | 0.6653 | 0.056 | 3 |
| Sb2MoSe (mp-29912) | 0.6754 | 0.000 | 3 |
| CaAsPd (mp-28763) | 0.6259 | 0.000 | 3 |
| CoAsS (mp-613314) | 0.6540 | 0.298 | 3 |
| Na3(CuS)4 (mp-27321) | 0.6547 | 0.000 | 3 |
| Te2Mo (mp-7459) | 0.6321 | 0.015 | 2 |
| ZrI2 (mp-570506) | 0.6116 | 0.000 | 2 |
| ZrI2 (mp-571279) | 0.6209 | 0.000 | 2 |
| Mg2Si3 (mp-1073045) | 0.6396 | 0.189 | 2 |
| Tl2Te3 (mp-680731) | 0.6103 | 0.047 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Dy_3 Br |
Final Energy/Atom-4.0711 eV |
Corrected Energy-97.7058 eV
-97.7058 eV = -97.7058 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 56781
Submitted by
User remarks:
- Dysprosium(II) 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)