material
K3SbN3(O3F)3
ID:
mp-555137
DOI:
10.17188/1268653
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 OrderingNon-magnetic |
Formation Energy / Atom-1.767 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.030 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. |
Density2.59 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToN2 + KSb5O13 + KSbF6 + KNO3 + NO2 |
Band Gap3.079 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 MauguinCmc21 [36] |
HallC 2c 2 |
Point Groupmm2 |
Crystal Systemorthorhombic |
Band Structure
Density of States
sign indicates spin ↑ ↓
- 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%)
X-Ray Absorption Spectra
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Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| GaAs (mp-2534) | <1 0 0> | <0 1 0> | 261.2 |
| GaAs (mp-2534) | <1 1 0> | <0 1 1> | 185.6 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 195.8 |
| DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 185.6 |
| DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 185.6 |
| DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 261.2 |
| ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 261.2 |
| ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 185.6 |
| KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 261.2 |
| KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 185.6 |
| CdS (mp-672) | <1 1 0> | <1 0 1> | 195.8 |
| TePb (mp-19717) | <1 1 0> | <0 1 1> | 185.6 |
| Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 138.1 |
| GaSe (mp-1943) | <1 0 0> | <0 1 0> | 261.2 |
| BN (mp-984) | <1 0 0> | <0 1 0> | 174.2 |
| BN (mp-984) | <1 1 0> | <0 1 0> | 261.2 |
| Al (mp-134) | <1 0 0> | <0 1 0> | 261.2 |
| Al (mp-134) | <1 1 0> | <0 1 1> | 185.6 |
| CdTe (mp-406) | <1 1 0> | <0 1 1> | 185.6 |
| TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 261.2 |
| TiO2 (mp-2657) | <0 0 1> | <1 0 1> | 195.8 |
| GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 261.2 |
| GdScO3 (mp-5690) | <1 0 0> | <0 1 1> | 185.6 |
| GdScO3 (mp-5690) | <1 1 0> | <0 1 0> | 261.2 |
| Mg (mp-153) | <1 0 1> | <0 1 0> | 261.2 |
| LaF3 (mp-905) | <1 0 0> | <1 0 0> | 107.1 |
| TbScO3 (mp-31119) | <1 0 0> | <0 1 1> | 185.6 |
| TbScO3 (mp-31119) | <1 1 0> | <0 1 0> | 261.2 |
| Ni (mp-23) | <1 0 0> | <1 0 1> | 195.8 |
| InSb (mp-20012) | <1 1 0> | <0 1 1> | 185.6 |
| PbSe (mp-2201) | <1 0 0> | <1 0 1> | 195.8 |
| BaTiO3 (mp-5986) | <1 0 1> | <0 1 1> | 185.6 |
| NdGaO3 (mp-3196) | <0 0 1> | <0 1 1> | 185.6 |
| CdSe (mp-2691) | <1 0 0> | <1 0 1> | 195.8 |
| Fe2O3 (mp-24972) | <1 0 0> | <1 0 0> | 214.3 |
| Fe2O3 (mp-24972) | <1 0 1> | <1 0 0> | 214.3 |
| C (mp-48) | <1 0 0> | <0 1 0> | 174.2 |
| C (mp-48) | <1 0 1> | <0 1 0> | 261.2 |
| NaCl (mp-22862) | <1 0 0> | <0 1 0> | 261.2 |
| NaCl (mp-22862) | <1 1 0> | <0 1 1> | 185.6 |
| ZrO2 (mp-2858) | <1 1 1> | <0 1 0> | 261.2 |
| YAlO3 (mp-3792) | <1 1 0> | <0 1 0> | 174.2 |
| CdWO4 (mp-19387) | <0 1 0> | <0 1 0> | 261.2 |
| CdWO4 (mp-19387) | <1 1 1> | <1 0 0> | 107.1 |
| TiO2 (mp-390) | <0 0 1> | <0 1 0> | 87.1 |
| MgF2 (mp-1249) | <1 1 0> | <0 1 1> | 185.6 |
| ZnO (mp-2133) | <0 0 1> | <0 1 0> | 261.2 |
| ZnO (mp-2133) | <1 1 1> | <0 1 0> | 261.2 |
| MgAl2O4 (mp-3536) | <1 0 0> | <0 1 0> | 261.2 |
| MgAl2O4 (mp-3536) | <1 1 0> | <0 1 1> | 185.6 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Rb2Y(NO3)5 (mp-561251) | 0.7486 | 0.000 | 4 |
| Rb2Sc(NO3)5 (mp-679927) | 0.7367 | 0.000 | 4 |
| KC(NO2)3 (mp-557565) | 0.7407 | 0.398 | 4 |
| TlNO3 (mp-557704) | 0.7122 | 0.004 | 3 |
| CsNO3 (mp-561851) | 0.6495 | 0.000 | 3 |
| RbTeNO3F4 (mp-560578) | 0.6380 | 0.000 | 5 |
| RbTeNO3F4 (mp-669474) | 0.6389 | 0.010 | 5 |
| K4Sb2N3O9F7 (mp-560219) | 0.6015 | 0.038 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points12 |
U Values-- |
PseudopotentialsVASP PAW: K_sv Sb N O F |
Final Energy/Atom-5.6431 eV |
Corrected Energy-227.0776 eV
-227.0776 eV = -214.4364 eV (uncorrected energy) - 12.6412 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 35677
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)