material
K2CuH12(SeO7)2
ID:
mp-554335
DOI:
10.17188/1267855
Final Magnetic Moment2.000 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-1.424 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.007 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. |
Density2.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCuO + KHSeO4 + H2O |
Band Gap0.589 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 |
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] |
|---|---|---|---|
| AlN (mp-661) | <1 0 0> | <1 0 -1> | 124.3 |
| AlN (mp-661) | <1 0 1> | <0 1 1> | 197.5 |
| GaN (mp-804) | <0 0 1> | <0 1 0> | 289.9 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 239.9 |
| GaN (mp-804) | <1 1 0> | <0 1 1> | 296.3 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 319.8 |
| KCl (mp-23193) | <1 0 0> | <0 1 1> | 296.3 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 239.9 |
| InAs (mp-20305) | <1 0 0> | <1 0 1> | 153.1 |
| ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 231.9 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 319.8 |
| CdS (mp-672) | <1 0 0> | <1 1 0> | 256.2 |
| CdS (mp-672) | <1 0 1> | <0 1 0> | 231.9 |
| LaAlO3 (mp-2920) | <1 0 1> | <0 1 1> | 296.3 |
| LiF (mp-1138) | <1 0 0> | <1 0 -1> | 248.7 |
| GaAs (mp-2534) | <1 0 0> | <0 1 0> | 231.9 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 80.0 |
| Ag (mp-124) | <1 0 0> | <0 1 0> | 289.9 |
| YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 239.9 |
| YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 124.3 |
| GaSe (mp-1943) | <0 0 1> | <0 1 0> | 173.9 |
| TePb (mp-19717) | <1 0 0> | <0 1 0> | 173.9 |
| TePb (mp-19717) | <1 1 0> | <0 0 1> | 239.9 |
| Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 228.5 |
| BN (mp-984) | <0 0 1> | <1 1 0> | 256.2 |
| CdTe (mp-406) | <1 0 0> | <0 1 0> | 173.9 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 319.8 |
| LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 159.9 |
| LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 173.9 |
| LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 239.9 |
| TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 231.9 |
| CdTe (mp-406) | <1 1 0> | <0 0 1> | 239.9 |
| TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 231.9 |
| Mg (mp-153) | <1 0 0> | <1 0 -1> | 248.7 |
| MgO (mp-1265) | <1 0 0> | <0 0 1> | 159.9 |
| MgO (mp-1265) | <1 1 0> | <1 0 1> | 153.1 |
| TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 173.9 |
| C (mp-66) | <1 1 0> | <0 1 0> | 289.9 |
| GaP (mp-2490) | <1 0 0> | <1 0 1> | 153.1 |
| Ni (mp-23) | <1 0 0> | <0 0 1> | 159.9 |
| Ni (mp-23) | <1 1 1> | <0 0 1> | 319.8 |
| Mg (mp-153) | <0 0 1> | <0 1 0> | 173.9 |
| BaTiO3 (mp-5986) | <1 0 0> | <1 0 1> | 153.1 |
| LaF3 (mp-905) | <0 0 1> | <0 0 1> | 319.8 |
| SiC (mp-11714) | <1 0 0> | <1 0 -1> | 124.3 |
| InSb (mp-20012) | <1 0 0> | <0 1 0> | 173.9 |
| InSb (mp-20012) | <1 1 0> | <0 0 1> | 239.9 |
| Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 114.2 |
| Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 159.9 |
| Ga2O3 (mp-886) | <1 1 -1> | <0 1 0> | 231.9 |
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 |
|---|---|---|---|
| NiH2SeO5 (mp-25600) | 0.5298 | 0.000 | 4 |
| P2H4RhO9 (mp-733876) | 0.4531 | 0.137 | 4 |
| MgH2SeO5 (mp-23966) | 0.5591 | 0.000 | 4 |
| ZnH2SeO5 (mp-23969) | 0.5308 | 0.000 | 4 |
| Fe3P2(H2O3)4 (mp-745134) | 0.4837 | 0.003 | 4 |
| Re2H4O9 (mp-625238) | 0.6541 | 0.039 | 3 |
| Ge7H18O23 (mp-627442) | 0.7177 | 0.076 | 3 |
| V(SiO3)2 (mp-767338) | 0.6362 | 0.098 | 3 |
| Rb2CuH12(SeO7)2 (mp-510018) | 0.3670 | 0.007 | 5 |
| Li2FeH12(SO7)2 (mp-770572) | 0.4144 | 0.064 | 5 |
| K2CuH12(SO7)2 (mp-24038) | 0.2570 | 0.008 | 5 |
| Rb2CuH12(SO7)2 (mp-24197) | 0.4126 | 0.000 | 5 |
| Li2CoH12(SO7)2 (mp-770638) | 0.3973 | 0.041 | 5 |
| K3Na3TeP6(HO4)6 (mp-707985) | 0.7316 | 0.058 | 6 |
| NaMnP2H10NO10 (mp-761339) | 0.7410 | 0.016 | 6 |
| MnH16C4N(OF2)2 (mp-743971) | 0.7480 | 0.125 | 6 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points4 |
U Values-- |
PseudopotentialsVASP PAW: K_sv Cu_pv H Se O |
Final Energy/Atom-5.0181 eV |
Corrected Energy-330.7849 eV
-330.7849 eV = -311.1207 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 171283
- 171279
- 171280
- 171281
- 171282
- 4307
Submitted by
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)