material
CrH10SNO10
ID:
mp-721082
Final Magnetic Moment1.001 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-1.481 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.076 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. |
Density1.93 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCrH15S2O15 + N2O + CrHO2 + H2O |
Band Gap2.282 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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 1 0> | 264.7 |
| GaAs (mp-2534) | <1 1 1> | <1 0 -1> | 170.7 |
| GaN (mp-804) | <0 0 1> | <1 0 -1> | 170.7 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 170.7 |
| SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 256.0 |
| ZnSe (mp-1190) | <1 1 1> | <1 0 -1> | 170.7 |
| CdS (mp-672) | <1 1 0> | <1 0 1> | 153.7 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 241.0 |
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 189.8 |
| CdS (mp-672) | <1 0 0> | <1 0 0> | 284.7 |
| Ag (mp-124) | <1 1 0> | <0 0 1> | 241.0 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 241.0 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 241.0 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 241.0 |
| GaSe (mp-1943) | <1 0 1> | <1 0 0> | 284.7 |
| BN (mp-984) | <1 0 1> | <0 1 0> | 264.7 |
| LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 284.7 |
| MgO (mp-1265) | <1 1 1> | <1 0 -1> | 256.0 |
| Fe3O4 (mp-19306) | <1 1 1> | <1 0 -1> | 256.0 |
| MgO (mp-1265) | <1 1 0> | <1 0 -1> | 256.0 |
| C (mp-66) | <1 0 0> | <1 0 1> | 153.7 |
| C (mp-66) | <1 1 0> | <1 0 0> | 284.7 |
| Mg (mp-153) | <1 1 0> | <0 1 0> | 264.7 |
| KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 1> | 153.7 |
| Ni (mp-23) | <1 1 0> | <0 0 1> | 241.0 |
| PbSe (mp-2201) | <1 0 0> | <1 0 0> | 189.8 |
| BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 241.0 |
| BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 284.7 |
| SiC (mp-11714) | <1 0 1> | <1 0 -1> | 256.0 |
| Au (mp-81) | <1 1 1> | <0 0 1> | 241.0 |
| CdSe (mp-2691) | <1 0 0> | <1 0 0> | 189.8 |
| Au (mp-81) | <1 1 0> | <0 0 1> | 241.0 |
| C (mp-48) | <1 1 1> | <0 0 1> | 241.0 |
| NaCl (mp-22862) | <1 1 1> | <1 0 -1> | 170.7 |
| ZrO2 (mp-2858) | <1 0 -1> | <1 0 -1> | 256.0 |
| YAlO3 (mp-3792) | <1 1 1> | <1 0 -1> | 256.0 |
| GaSb (mp-1156) | <1 0 0> | <1 0 0> | 189.8 |
| CdWO4 (mp-19387) | <1 0 0> | <1 0 -1> | 256.0 |
| Ge (mp-32) | <1 1 1> | <1 0 -1> | 170.7 |
| TiO2 (mp-390) | <0 0 1> | <1 0 0> | 189.8 |
| ZnO (mp-2133) | <1 1 0> | <0 0 1> | 241.0 |
| ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 189.8 |
| Fe2O3 (mp-24972) | <1 0 0> | <1 0 0> | 284.7 |
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 |
|---|---|---|---|
| As3(HO2)5 (mp-27404) | 0.5564 | 0.000 | 3 |
| Ge7H18O23 (mp-627442) | 0.7423 | 0.093 | 3 |
| H7SIO10 (mp-849800) | 0.4132 | 0.021 | 4 |
| FeH12(SO7)2 (mp-770576) | 0.4280 | 0.127 | 4 |
| H7SIO10 (mp-766881) | 0.4621 | 0.021 | 4 |
| In2H10S3O17 (mp-560314) | 0.4125 | 0.000 | 4 |
| Al2H16S3O20 (mp-850293) | 0.4392 | 0.000 | 4 |
| LiFeH8(SO6)2 (mp-781672) | 0.4324 | 0.116 | 5 |
| Li2VP4(HO2)8 (mp-780332) | 0.4753 | 0.052 | 5 |
| LiFeH12(SO7)2 (mp-780157) | 0.4286 | 0.086 | 5 |
| Na2ZnP4(H4O5)4 (mp-505561) | 0.4657 | 0.012 | 5 |
| LiNiH12(SO7)2 (mp-781684) | 0.4284 | 0.054 | 5 |
| AlNiH16N(OF)6 (mp-773587) | 0.5877 | 0.024 | 6 |
| K2FePH5(CO5)2 (mp-604118) | 0.5445 | 0.119 | 6 |
| AlCuH28S2ClO22 (mp-706670) | 0.5640 | 0.006 | 6 |
| NiH24C2S2(N3O7)2 (mp-744811) | 0.5862 | 0.045 | 6 |
| AlZnH16N(OF)6 (mp-773079) | 0.5864 | 0.003 | 6 |
| K2NaCa2TiSi7HO20 (mp-720410) | 0.7342 | 0.000 | 7 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Cr_pv H S N O |
Final Energy/Atom-5.5643 eV |
Corrected Energy-550.7102 eV
-550.7102 eV = -511.9127 eV (uncorrected energy) - 30.7454 eV (MP Anion Correction) - 8.0520 eV (MP Advanced Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 73488
Submitted by
User remarks:
- Pentaquanitrato(I)chromium sulfate
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)