material
H16PtC4(NCl3)2
ID:
mp-684919
DOI:
10.17188/1284036
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 OrderingNon-magnetic |
Formation Energy / Atom-0.603 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.064 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. |
Density2.14 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH4C + H8Pt(NCl3)2 + C |
Band Gap2.164 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 |
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%)
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| GaSe (mp-1943) | <0 0 1> | <1 0 1> | 176.3 |
| GaSe (mp-1943) | <1 1 0> | <0 1 0> | 236.5 |
| AlN (mp-661) | <0 0 1> | <0 1 0> | 315.3 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 125.7 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 217.4 |
| BN (mp-984) | <0 0 1> | <1 0 0> | 217.4 |
| BN (mp-984) | <1 0 0> | <1 0 0> | 289.9 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 251.3 |
| MoS2 (mp-1434) | <1 0 0> | <1 0 -1> | 210.0 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 217.4 |
| KCl (mp-23193) | <1 1 0> | <0 1 0> | 236.5 |
| Al (mp-134) | <1 1 0> | <1 0 -1> | 210.0 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 105.0 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 289.9 |
| DyScO3 (mp-31120) | <1 1 1> | <1 0 -1> | 210.0 |
| LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 144.9 |
| LiGaO2 (mp-5854) | <1 1 1> | <1 1 0> | 107.1 |
| TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 289.9 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 210.0 |
| CdS (mp-672) | <0 0 1> | <1 0 0> | 217.4 |
| CdS (mp-672) | <1 1 1> | <1 0 0> | 217.4 |
| LiF (mp-1138) | <1 0 0> | <0 1 0> | 315.3 |
| LiF (mp-1138) | <1 1 0> | <1 0 -1> | 210.0 |
| Te2W (mp-22693) | <0 0 1> | <1 0 0> | 289.9 |
| Te2W (mp-22693) | <0 1 1> | <1 0 0> | 289.9 |
| YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 217.4 |
| YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 144.9 |
| YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 72.5 |
| TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 217.4 |
| TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 289.9 |
| TiO2 (mp-2657) | <1 1 0> | <1 1 0> | 214.2 |
| TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 236.5 |
| C (mp-66) | <1 1 1> | <1 0 1> | 176.3 |
| Ag (mp-124) | <1 1 0> | <0 1 1> | 148.3 |
| GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 217.4 |
| GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 289.9 |
| GdScO3 (mp-5690) | <1 1 1> | <1 0 -1> | 210.0 |
| Mg (mp-153) | <1 0 0> | <0 0 1> | 251.3 |
| LaF3 (mp-905) | <1 0 0> | <1 0 0> | 217.4 |
| PbS (mp-21276) | <1 0 0> | <0 1 0> | 315.3 |
| InP (mp-20351) | <1 0 0> | <0 1 0> | 315.3 |
| TbScO3 (mp-31119) | <0 1 1> | <1 0 -1> | 105.0 |
| TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 289.9 |
| TbScO3 (mp-31119) | <1 1 1> | <1 0 -1> | 210.0 |
| WSe2 (mp-1821) | <1 0 0> | <1 0 0> | 144.9 |
| ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 217.4 |
| ZrO2 (mp-2858) | <0 1 1> | <1 1 1> | 193.1 |
| Ni (mp-23) | <1 1 0> | <1 0 -1> | 105.0 |
| YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 217.4 |
| BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 251.3 |
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 |
|---|---|---|---|
| AlH15N5Cl3 (mp-699469) | 0.5988 | 0.000 | 4 |
| NiH18(I5N3)2 (mp-781828) | 0.6798 | 0.040 | 4 |
| K2Na3P3O10 (mp-1019781) | 0.7351 | 0.000 | 4 |
| Na7Fe4(PO4)6 (mp-567553) | 0.7496 | 0.012 | 4 |
| H24RuC8(S2Cl)2 (mp-605665) | 0.7430 | 0.056 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points10 |
U Values-- |
PseudopotentialsVASP PAW: H Pt C N Cl |
Final Energy/Atom-4.6796 eV |
Corrected Energy-135.7081 eV
-135.7081 eV = -135.7081 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
Submitted by
User remarks:
- ordering of disordered crystal
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)