material
U13O34
ID:
mp-642328
DOI:
10.17188/1280112
Final Magnetic Moment0.914 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-3.704 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.017 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. |
Density8.26 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToU3O8 + UO2 |
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 MauguinAmm2 [38] |
HallA 2 2 |
Point Groupmm2 |
Crystal Systemorthorhombic |
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 FEFF Input parameters.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| AlN (mp-661) | <1 0 1> | <0 0 1> | 345.8 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 172.9 |
| GaAs (mp-2534) | <1 1 0> | <0 0 1> | 317.0 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 317.0 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 317.0 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 201.7 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 172.9 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 288.2 |
| DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 317.0 |
| DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 317.0 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 317.0 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 317.0 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 115.3 |
| InAs (mp-20305) | <1 1 0> | <0 0 1> | 317.0 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 172.9 |
| ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 317.0 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 317.0 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 201.7 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 230.5 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 28.8 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 201.7 |
| CdS (mp-672) | <1 1 0> | <0 0 1> | 201.7 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 86.4 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 144.1 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 86.4 |
| Te2W (mp-22693) | <0 1 0> | <0 0 1> | 317.0 |
| YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 259.3 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 86.4 |
| Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 317.0 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 86.4 |
| Ag (mp-124) | <1 1 0> | <0 0 1> | 144.1 |
| LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 230.5 |
| LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 317.0 |
| LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 230.5 |
| TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 288.2 |
| BN (mp-984) | <1 0 1> | <0 0 1> | 144.1 |
| BN (mp-984) | <1 1 1> | <0 0 1> | 201.7 |
| SiC (mp-7631) | <0 0 1> | <0 0 1> | 259.3 |
| MgO (mp-1265) | <1 0 0> | <0 0 1> | 86.4 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 288.2 |
| MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 259.3 |
| Al (mp-134) | <1 0 0> | <0 0 1> | 317.0 |
| Al (mp-134) | <1 1 0> | <0 0 1> | 201.7 |
| GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 317.0 |
| Mg (mp-153) | <1 0 0> | <0 0 1> | 115.3 |
| TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 230.5 |
| InP (mp-20351) | <1 0 0> | <0 0 1> | 172.9 |
| TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 317.0 |
| BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 115.3 |
| MgO (mp-1265) | <1 1 0> | <0 0 1> | 172.9 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| W5O12F (mp-767560) | 0.5619 | 0.066 | 3 |
| TiZnF5 (mvc-15814) | 0.6326 | 0.087 | 3 |
| CaWF5 (mvc-14218) | 0.6044 | 0.073 | 3 |
| Nb5O12F (mp-759636) | 0.5192 | 0.043 | 3 |
| CaSbF5 (mvc-15791) | 0.5821 | 0.083 | 3 |
| U3O8 (mp-698) | 0.5998 | 0.003 | 2 |
| U2O5 (mp-647814) | 0.5111 | 0.017 | 2 |
| W3O8 (mp-715557) | 0.5268 | 0.004 | 2 |
| W3O8 (mp-19066) | 0.6057 | 0.024 | 2 |
| U3O8 (mp-559906) | 0.5089 | 0.003 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: U O |
Final Energy/Atom-9.8986 eV |
Corrected Energy-489.1104 eV
-489.1104 eV = -465.2325 eV (uncorrected energy) - 23.8779 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 29332
Submitted by
User remarks:
- Uranium oxide (13/34)
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)