material
NaCo2H3(SeO5)2
ID:
mp-690566
DOI:
10.17188/1284538
Final Magnetic Moment8.000 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-0.874 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.562 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. |
Density2.19 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaCo2H3(SeO5)2 |
Band Gap0.221 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 MauguinCm [8] |
HallC 2y |
Point Groupm |
Crystal Systemmonoclinic |
Electronic Structure
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) | <1 1 0> | <0 0 1> | 248.5 |
| AlN (mp-661) | <0 0 1> | <1 0 0> | 267.5 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 267.5 |
| BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 267.5 |
| GaN (mp-804) | <1 0 1> | <1 0 -1> | 262.2 |
| GaN (mp-804) | <1 1 0> | <1 0 0> | 321.0 |
| SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 267.5 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 214.0 |
| LiF (mp-1138) | <1 1 0> | <1 0 0> | 214.0 |
| Te2Mo (mp-602) | <0 0 1> | <1 0 -1> | 87.4 |
| BN (mp-984) | <1 1 1> | <1 0 0> | 267.5 |
| LiNbO3 (mp-3731) | <0 0 1> | <0 1 1> | 141.1 |
| LiNbO3 (mp-3731) | <1 1 0> | <1 0 -1> | 262.2 |
| LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 321.0 |
| TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 214.0 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 248.5 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 160.5 |
| BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 53.5 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 267.5 |
| SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 165.7 |
| InAs (mp-20305) | <1 0 0> | <1 0 -1> | 262.2 |
| InAs (mp-20305) | <1 1 0> | <1 0 0> | 53.5 |
| InAs (mp-20305) | <1 1 1> | <1 0 0> | 267.5 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 248.5 |
| Te2W (mp-22693) | <0 0 1> | <1 0 0> | 267.5 |
| TePb (mp-19717) | <1 1 0> | <0 0 1> | 248.5 |
| Ag (mp-124) | <1 1 0> | <1 0 0> | 214.0 |
| Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 267.5 |
| BN (mp-984) | <0 0 1> | <1 0 0> | 267.5 |
| BN (mp-984) | <1 1 0> | <1 0 0> | 267.5 |
| Al (mp-134) | <1 1 0> | <1 0 0> | 214.0 |
| LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 267.5 |
| CdTe (mp-406) | <1 1 0> | <0 0 1> | 248.5 |
| SiC (mp-7631) | <0 0 1> | <1 0 0> | 267.5 |
| SiC (mp-7631) | <1 0 0> | <1 0 0> | 321.0 |
| SiC (mp-7631) | <1 0 1> | <1 0 0> | 321.0 |
| SiC (mp-7631) | <1 1 0> | <1 0 0> | 160.5 |
| LiTaO3 (mp-3666) | <0 0 1> | <0 1 1> | 141.1 |
| LiTaO3 (mp-3666) | <1 1 0> | <1 0 -1> | 262.2 |
| Fe3O4 (mp-19306) | <1 0 0> | <1 0 1> | 217.4 |
| Fe3O4 (mp-19306) | <1 1 0> | <1 0 0> | 107.0 |
| MgO (mp-1265) | <1 0 0> | <1 0 1> | 108.7 |
| MgO (mp-1265) | <1 1 0> | <1 0 0> | 53.5 |
| TiO2 (mp-2657) | <1 0 0> | <1 0 -1> | 262.2 |
| Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 0 0> | 160.5 |
| C (mp-66) | <1 0 0> | <1 0 0> | 267.5 |
| C (mp-66) | <1 1 0> | <1 0 0> | 53.5 |
| C (mp-66) | <1 1 1> | <1 0 0> | 267.5 |
| GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 321.0 |
| Mg (mp-153) | <1 0 0> | <1 0 0> | 214.0 |
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 |
|---|---|---|---|
| Si2H2O3 (mp-627141) | 0.7469 | 0.648 | 3 |
| CoH8(ClO2)2 (mp-746691) | 0.7008 | 0.274 | 4 |
| MgH12SO9 (mp-697114) | 0.7088 | 0.308 | 4 |
| CuH10SO9 (mp-605120) | 0.6583 | 0.798 | 4 |
| Zn2H10N12O5 (mp-743935) | 0.7320 | 0.412 | 4 |
| AlH18(BrO6)3 (mp-695979) | 0.6954 | 0.304 | 4 |
| H2O (mp-684678) | 0.6370 | 0.470 | 2 |
| NiH20Se2(NO7)2 (mp-744309) | 0.6921 | 0.739 | 5 |
| Sb2H10C3NCl9 (mp-677704) | 0.7262 | 0.915 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Na_pv Co H Se O |
Final Energy/Atom-4.8156 eV |
Corrected Energy-97.4517 eV
-97.4517 eV = -86.6808 eV (uncorrected energy) - 7.0229 eV (MP Anion Correction) - 3.7480 eV (MP Advanced Correction)
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Detailed input parameters and outputs for all calculations
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)