material
UCl4
ID:
mp-23235
DOI:
10.17188/1199354
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 OrderingUnknown |
Formation Energy / Atom-2.158 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. |
Density4.63 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 MauguinI41/amd [141] |
HallI 4bw 2bw 1bw |
Point Group4/mmm |
Crystal Systemtetragonal |
Band Structure
Density of States
sign indicates spin ↑ ↓
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.
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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> | <1 0 1> | 286.9 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 325.7 |
| GaAs (mp-2534) | <1 1 0> | <1 0 1> | 95.6 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 210.0 |
| GaN (mp-804) | <1 1 0> | <1 0 0> | 260.6 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 95.6 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 280.0 |
| Ag (mp-124) | <1 1 0> | <1 0 0> | 195.4 |
| Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 276.4 |
| GaSe (mp-1943) | <0 0 1> | <1 0 0> | 260.6 |
| GaSe (mp-1943) | <1 0 1> | <1 1 0> | 276.4 |
| BN (mp-984) | <1 0 0> | <1 0 0> | 195.4 |
| Al (mp-134) | <1 0 0> | <0 0 1> | 280.0 |
| LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 130.3 |
| LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 140.0 |
| SiC (mp-7631) | <0 0 1> | <1 0 0> | 325.7 |
| MgO (mp-1265) | <1 0 0> | <1 0 1> | 286.9 |
| TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 280.0 |
| GdScO3 (mp-5690) | <1 1 0> | <1 1 0> | 184.2 |
| Mg (mp-153) | <1 0 0> | <0 0 1> | 280.0 |
| Mg (mp-153) | <1 0 1> | <0 0 1> | 210.0 |
| Mg (mp-153) | <1 1 0> | <1 0 0> | 260.6 |
| GaP (mp-2490) | <1 0 0> | <0 0 1> | 280.0 |
| InP (mp-20351) | <1 1 0> | <1 0 0> | 195.4 |
| TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 92.1 |
| Ni (mp-23) | <1 0 0> | <1 1 0> | 184.2 |
| Ni (mp-23) | <1 1 0> | <1 0 1> | 191.3 |
| BaTiO3 (mp-5986) | <1 1 0> | <1 0 1> | 95.6 |
| NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 130.3 |
| NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 130.3 |
| Ga2O3 (mp-886) | <1 0 0> | <1 0 1> | 286.9 |
| Ga2O3 (mp-886) | <1 1 0> | <1 0 1> | 286.9 |
| Au (mp-81) | <1 0 0> | <0 0 1> | 70.0 |
| Au (mp-81) | <1 1 0> | <1 0 0> | 195.4 |
| C (mp-48) | <0 0 1> | <0 0 1> | 210.0 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 130.3 |
| GaN (mp-804) | <0 0 1> | <1 0 1> | 286.9 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 280.0 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 130.3 |
| DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 92.1 |
| DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 184.2 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 280.0 |
| CdS (mp-672) | <1 0 0> | <1 0 1> | 286.9 |
| LiF (mp-1138) | <1 1 0> | <1 0 1> | 95.6 |
| YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 260.6 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 70.0 |
| GaSe (mp-1943) | <1 0 0> | <1 1 0> | 276.4 |
| BN (mp-984) | <1 1 0> | <1 1 0> | 276.4 |
| LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 260.6 |
| CdTe (mp-406) | <1 1 0> | <1 0 1> | 191.3 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| ThBr4 (mp-23160) | 0.1638 | 0.008 | 2 |
| ThCl4 (mp-23215) | 0.2184 | 0.008 | 2 |
| PaCl4 (mp-27291) | 0.1139 | 0.000 | 2 |
| PaBr4 (mp-27474) | 0.2170 | 0.000 | 2 |
| NpCl4 (mp-23161) | 0.0670 | 0.000 | 2 |
| CsNd5Se8 (mp-38442) | 0.6158 | 0.032 | 3 |
| Ba8P5Br (mp-34034) | 0.6292 | 0.000 | 3 |
| LaSmI4 (mp-570477) | 0.6615 | 0.110 | 3 |
| KCe5S8 (mp-38077) | 0.6596 | 0.032 | 3 |
| La5TlS8 (mp-35714) | 0.6548 | 0.011 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points28 |
U Values-- |
PseudopotentialsVASP PAW: Cl U |
Final Energy/Atom-5.4203 eV |
Corrected Energy-54.2031 eV
-54.2031 eV = -54.2031 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 62574
- 62575
- 30648
- 2617
- 202331
- 9310
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)