material
CoP2H24C8S4NClO4
ID:
mp-746679
DOI:
10.17188/1288449
Final Magnetic Moment0.963 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.591 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.144 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. |
Density1.49 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH4NCl + H4C + P2S5 + CoS2 + PH3O4 + CoPS + C |
Band Gap1.525 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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] |
|---|---|---|---|
| AlN (mp-661) | <1 0 1> | <0 0 1> | 193.1 |
| BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 321.8 |
| SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 245.6 |
| SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 321.8 |
| SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 193.1 |
| InAs (mp-20305) | <1 1 0> | <0 0 1> | 321.8 |
| CdS (mp-672) | <1 1 0> | <0 0 1> | 257.5 |
| CdS (mp-672) | <1 1 1> | <0 0 1> | 321.8 |
| Te2W (mp-22693) | <0 0 1> | <0 1 0> | 245.6 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 257.5 |
| YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 321.8 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 257.5 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 257.5 |
| BN (mp-984) | <1 0 1> | <0 0 1> | 321.8 |
| LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 193.1 |
| TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 192.4 |
| SiC (mp-7631) | <0 0 1> | <1 -1 0> | 191.0 |
| LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 321.8 |
| C (mp-66) | <1 1 0> | <0 0 1> | 321.8 |
| GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 192.4 |
| Mg (mp-153) | <0 0 1> | <0 0 1> | 321.8 |
| KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 321.8 |
| LaF3 (mp-905) | <1 0 0> | <0 0 1> | 321.8 |
| KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 321.8 |
| PbSe (mp-2201) | <1 1 0> | <0 0 1> | 321.8 |
| Ni (mp-23) | <1 0 0> | <0 0 1> | 257.5 |
| Ni (mp-23) | <1 1 0> | <1 1 0> | 192.4 |
| BaTiO3 (mp-5986) | <0 0 1> | <1 1 0> | 192.4 |
| BaTiO3 (mp-5986) | <1 1 0> | <1 1 0> | 192.4 |
| SiC (mp-11714) | <0 0 1> | <1 -1 0> | 191.0 |
| MoSe2 (mp-1634) | <0 0 1> | <1 1 0> | 192.4 |
| ZrO2 (mp-2858) | <0 0 1> | <1 -1 0> | 191.0 |
| ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 321.8 |
| Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 321.8 |
| YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 193.1 |
| YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 193.1 |
| YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 321.8 |
| Au (mp-81) | <1 0 0> | <0 0 1> | 257.5 |
| CdSe (mp-2691) | <1 1 0> | <0 0 1> | 321.8 |
| SiC (mp-8062) | <1 0 0> | <0 0 1> | 193.1 |
| SiC (mp-8062) | <1 1 0> | <0 0 1> | 321.8 |
| TiO2 (mp-390) | <1 0 1> | <0 0 1> | 321.8 |
| C (mp-48) | <0 0 1> | <0 0 1> | 321.8 |
| C (mp-48) | <1 1 0> | <1 0 1> | 166.2 |
| MgF2 (mp-1249) | <1 0 0> | <0 1 0> | 245.6 |
| MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 321.8 |
| WSe2 (mp-1821) | <0 0 1> | <1 1 0> | 192.4 |
| WSe2 (mp-1821) | <1 0 1> | <0 0 1> | 257.5 |
| WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 257.5 |
| NaCl (mp-22862) | <1 0 0> | <1 1 0> | 192.4 |
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 |
|---|---|---|---|
| KGa2Cl7 (mp-680577) | 0.7447 | 0.006 | 3 |
| ReBiO5 (mvc-7493) | 0.6614 | 0.056 | 3 |
| H8S5N2 (mp-28143) | 0.7171 | 0.000 | 3 |
| H10C3S3N (mp-558354) | 0.7139 | 0.080 | 4 |
| PH6NO4 (mp-757388) | 0.7424 | 0.026 | 4 |
| LiH20C8BrO4 (mp-738609) | 0.7186 | 0.185 | 5 |
| P2H10S4N2O (mp-707014) | 0.6499 | 0.000 | 5 |
| AgH12C4S5N (mp-698405) | 0.5855 | 0.081 | 5 |
| MnH16C4(Br2N)2 (mp-24824) | 0.7181 | 0.058 | 5 |
| MnH16C4(Br2N)2 (mp-568897) | 0.7232 | 0.058 | 5 |
| VH24C8S2N2O9 (mp-745144) | 0.4953 | 0.185 | 6 |
| AsP3H18C6(SO)6 (mp-553984) | 0.7106 | 0.122 | 6 |
| LiBH15C5NO3 (mp-556018) | 0.6750 | 0.311 | 6 |
| AgH8C4S3(OF)3 (mp-605808) | 0.6792 | 0.263 | 6 |
| FeGe4H24C8(S5N)2 (mp-736330) | 0.6260 | 0.083 | 6 |
| FeP2H24C8S4NClO4 (mp-744839) | 0.1309 | 0.157 | 8 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Co P H C S N Cl O |
Final Energy/Atom-5.2066 eV |
Corrected Energy-483.2646 eV
-483.2646 eV = -468.5906 eV (uncorrected energy) - 10.9260 eV (MP Anion Correction) - 3.7480 eV (MP Advanced Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 110724
Submitted by
User remarks:
- Tetramethylammonium chlorobis(dimethoxydithiophosphinato)cobaltate
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)