material
Cs2H6CO6
ID:
mp-758948
DOI:
10.17188/1291312
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 OrderingNM |
Formation Energy / Atom-1.674 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. |
Density3.11 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.052 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 MauguinP2/c [13] |
Hall-P 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
Electronic Structure
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
Band Structure and Density of States
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> | <1 1 0> | 255.9 |
| LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 255.9 |
| LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 255.9 |
| AlN (mp-661) | <1 0 0> | <0 1 0> | 238.2 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 305.2 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 226.8 |
| GaAs (mp-2534) | <1 0 0> | <1 0 1> | 229.4 |
| BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 170.6 |
| GaN (mp-804) | <1 1 0> | <1 0 1> | 229.4 |
| SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 178.7 |
| SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 224.6 |
| SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 290.8 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 244.2 |
| KCl (mp-23193) | <1 1 0> | <1 1 0> | 170.6 |
| DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 272.2 |
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 305.2 |
| InAs (mp-20305) | <1 1 0> | <1 1 0> | 170.6 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 229.4 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 229.4 |
| KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 224.6 |
| KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 224.6 |
| CdS (mp-672) | <0 0 1> | <0 1 0> | 297.8 |
| CdS (mp-672) | <1 0 0> | <0 1 1> | 224.6 |
| CdS (mp-672) | <1 0 1> | <1 0 1> | 229.4 |
| CdS (mp-672) | <1 1 0> | <0 1 1> | 149.7 |
| CdS (mp-672) | <1 1 1> | <0 0 1> | 317.6 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 244.2 |
| LiF (mp-1138) | <1 1 1> | <0 1 1> | 224.6 |
| Te2W (mp-22693) | <0 0 1> | <1 0 0> | 305.2 |
| Te2W (mp-22693) | <0 1 0> | <0 0 1> | 317.6 |
| Te2W (mp-22693) | <0 1 1> | <0 0 1> | 226.8 |
| TePb (mp-19717) | <1 0 0> | <0 1 0> | 178.7 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 272.2 |
| GaSe (mp-1943) | <0 0 1> | <0 1 1> | 74.9 |
| GaSe (mp-1943) | <1 1 0> | <0 1 0> | 119.1 |
| BN (mp-984) | <1 1 0> | <0 1 1> | 299.5 |
| LiNbO3 (mp-3731) | <1 1 0> | <1 1 0> | 255.9 |
| LiNbO3 (mp-3731) | <1 1 1> | <1 1 0> | 255.9 |
| Al (mp-134) | <1 0 0> | <1 0 1> | 229.4 |
| LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 136.1 |
| LiGaO2 (mp-5854) | <1 1 0> | <0 1 1> | 149.7 |
| CdTe (mp-406) | <1 0 0> | <0 0 1> | 45.4 |
| CdTe (mp-406) | <1 1 0> | <1 1 1> | 193.8 |
| LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 183.1 |
| MgO (mp-1265) | <1 0 0> | <1 0 1> | 305.9 |
| TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 178.7 |
| TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 122.1 |
| TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 255.9 |
| GdScO3 (mp-5690) | <0 1 1> | <0 1 1> | 224.6 |
| Mg (mp-153) | <0 0 1> | <1 0 1> | 229.4 |
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 |
|---|---|---|---|
| H7NO6 (mp-626046) | 0.5731 | 0.059 | 3 |
| HS3N (mp-696216) | 0.7463 | 0.077 | 3 |
| H7NO6 (mp-626066) | 0.6990 | 0.046 | 3 |
| Rb4H4C3O10 (mp-863420) | 0.6538 | 0.000 | 4 |
| CaH8(NO5)2 (mp-559136) | 0.6692 | 0.018 | 4 |
| NaH5CO4 (mp-708984) | 0.6460 | 0.053 | 4 |
| SmH12(NO5)3 (mp-734266) | 0.6378 | 0.113 | 4 |
| UH12(NO7)2 (mp-766134) | 0.6683 | 0.007 | 4 |
| CuH4C3ClO2 (mp-707169) | 0.6857 | 0.151 | 5 |
| CuH9CSN4Cl3O (mp-706528) | 0.6698 | 0.436 | 7 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv H C O |
Final Energy/Atom-5.4024 eV |
Corrected Energy-170.3156 eV
Uncorrected energy = -162.0716 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Corrected energy = -170.3156 eV
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 411684
- 411685
Submitted by
User remarks:
- Dicesium carbonate trihydrate
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)