material
CrH10S2(NO2)4
ID:
mp-763306
DOI:
10.17188/1293390
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 OrderingFM |
Formation Energy / Atom-1.232 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.089 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. |
Density2.27 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH8S(NO2)2 + Cr2(SO4)3 + S8O + Cr2O3 + N2 |
Band Gap2.965 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] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 127.4 |
| LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 223.0 |
| LaAlO3 (mp-2920) | <1 1 0> | <0 1 -1> | 246.0 |
| AlN (mp-661) | <1 0 0> | <1 0 -1> | 46.8 |
| AlN (mp-661) | <1 0 1> | <1 -1 0> | 53.9 |
| AlN (mp-661) | <1 1 1> | <0 1 0> | 197.9 |
| CeO2 (mp-20194) | <1 1 0> | <0 1 -1> | 246.0 |
| GaAs (mp-2534) | <1 1 0> | <1 -1 -1> | 234.5 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 159.3 |
| GaN (mp-804) | <1 0 0> | <1 1 1> | 150.8 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 127.4 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 254.9 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 191.2 |
| SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 277.1 |
| DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 223.0 |
| DyScO3 (mp-31120) | <1 0 0> | <1 -1 -1> | 234.5 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 280.6 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 327.4 |
| DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 213.1 |
| InAs (mp-20305) | <1 0 0> | <1 1 -1> | 255.2 |
| ZnSe (mp-1190) | <1 1 0> | <1 -1 -1> | 234.5 |
| ZnSe (mp-1190) | <1 1 1> | <1 0 -1> | 280.6 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 233.8 |
| KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 140.3 |
| CdS (mp-672) | <1 0 0> | <0 1 0> | 316.6 |
| CdS (mp-672) | <1 1 0> | <1 -1 1> | 199.1 |
| LiF (mp-1138) | <1 0 0> | <1 0 -1> | 233.8 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 254.9 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 286.8 |
| Te2W (mp-22693) | <0 0 1> | <0 1 0> | 197.9 |
| Te2W (mp-22693) | <0 1 1> | <0 0 1> | 286.8 |
| Te2W (mp-22693) | <1 1 1> | <1 0 -1> | 233.8 |
| YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 237.5 |
| TePb (mp-19717) | <1 1 0> | <0 1 -1> | 246.0 |
| TePb (mp-19717) | <1 1 1> | <1 0 0> | 298.4 |
| Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 209.5 |
| Te2Mo (mp-602) | <1 0 0> | <1 -1 1> | 331.8 |
| Te2Mo (mp-602) | <1 0 1> | <1 0 -1> | 280.6 |
| Te2Mo (mp-602) | <1 1 1> | <1 1 1> | 301.6 |
| Ag (mp-124) | <1 0 0> | <1 0 1> | 176.9 |
| Ag (mp-124) | <1 1 0> | <1 1 0> | 124.3 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 350.5 |
| LaAlO3 (mp-2920) | <1 1 1> | <0 1 -1> | 246.0 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 254.9 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 127.4 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 223.0 |
| CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 316.6 |
| GaSe (mp-1943) | <0 0 1> | <1 0 -1> | 187.1 |
| GaSe (mp-1943) | <1 0 0> | <1 -1 0> | 269.5 |
| GaSe (mp-1943) | <1 0 1> | <1 -1 0> | 269.5 |
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 |
|---|---|---|---|
| Sb2(SO4)3 (mp-768484) | 0.5848 | 0.048 | 3 |
| Bi2(SO4)3 (mp-768467) | 0.5469 | 0.054 | 3 |
| ZnSO4 (mp-5126) | 0.5825 | 0.000 | 3 |
| LiClO4 (mp-30301) | 0.5389 | 0.000 | 3 |
| Tl2Cr3O12 (mp-560926) | 0.5902 | 0.000 | 3 |
| Fe3P2H3O11 (mp-744206) | 0.5099 | 0.021 | 4 |
| MnP2H4O5 (mp-743651) | 0.5105 | 0.435 | 4 |
| Cd2H2SO6 (mp-558011) | 0.5203 | 0.000 | 4 |
| Al2Si2H4O9 (mp-698132) | 0.5257 | 0.016 | 4 |
| ZnP2(HO3)2 (mp-703593) | 0.4744 | 0.518 | 4 |
| InPH5NO5 (mp-764968) | 0.4382 | 0.000 | 5 |
| LiMnHSO5 (mp-943469) | 0.5182 | 0.000 | 5 |
| Na2LaPS2O7 (mp-640915) | 0.5226 | 0.141 | 5 |
| LiFeHSO5 (mp-943462) | 0.5208 | 0.000 | 5 |
| MnH10S2(NO2)4 (mp-566172) | 0.3177 | 0.073 | 5 |
| SiH21C6N2OF5 (mp-849790) | 0.6558 | 0.119 | 6 |
| InBP2H5NO9 (mp-752709) | 0.6673 | 0.000 | 6 |
| FePH4NO4F (mp-541423) | 0.6386 | 0.000 | 6 |
| LiH8C2S2NO5 (mp-605006) | 0.6303 | 0.197 | 6 |
| FePH4NO4F (mp-745119) | 0.6207 | 0.000 | 6 |
| Al2P2H8C2NO8F (mp-708964) | 0.6763 | 0.050 | 7 |
| NaAgH16C4S4(NO5)2 (mp-605018) | 0.7047 | 0.214 | 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-5.7373 eV |
Corrected Energy-152.3910 eV
-152.3910 eV = -143.4327 eV (uncorrected energy) - 6.9452 eV (MP Anion Correction) - 2.0130 eV (MP Advanced Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 279585
Submitted by
User remarks:
- Dihydrazinium chromium(II) bis(sulfate(VI))
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)