material
KSb2
ID:
mp-29055
DOI:
10.17188/1203129
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 OrderingUnknown |
Formation Energy / Atom-0.302 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. |
Density4.23 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.211 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 MauguinC2/m [12] |
Hall-C 2y |
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%)
X-Ray Absorption Spectra
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
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 0 0> | <1 1 0> | 215.3 |
| AlN (mp-661) | <0 0 1> | <1 0 0> | 309.2 |
| AlN (mp-661) | <1 0 1> | <1 0 0> | 309.2 |
| AlN (mp-661) | <1 1 0> | <1 1 -1> | 246.4 |
| AlN (mp-661) | <1 1 1> | <1 0 0> | 278.3 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 340.2 |
| BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 340.2 |
| GaN (mp-804) | <0 0 1> | <0 1 0> | 206.2 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 154.6 |
| GaN (mp-804) | <1 0 1> | <1 0 1> | 283.5 |
| GaN (mp-804) | <1 1 0> | <1 0 -1> | 269.8 |
| SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 283.5 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 216.5 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 185.5 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 141.8 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 283.5 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 216.5 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 216.5 |
| DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 278.3 |
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 185.5 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 247.4 |
| CdS (mp-672) | <1 0 1> | <1 0 -1> | 67.4 |
| CdS (mp-672) | <1 1 0> | <1 0 0> | 247.4 |
| CdS (mp-672) | <1 1 1> | <0 0 1> | 309.5 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 247.4 |
| Te2W (mp-22693) | <0 1 0> | <1 0 0> | 216.5 |
| Te2W (mp-22693) | <0 1 1> | <1 0 1> | 283.5 |
| Te2W (mp-22693) | <1 0 1> | <1 0 -1> | 202.3 |
| YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 154.6 |
| Ag (mp-124) | <1 0 0> | <1 0 0> | 247.4 |
| Ag (mp-124) | <1 1 0> | <1 0 0> | 216.5 |
| InAs (mp-20305) | <1 1 0> | <1 0 -1> | 269.8 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 216.5 |
| CdS (mp-672) | <0 0 1> | <1 0 0> | 30.9 |
| CdS (mp-672) | <1 0 0> | <1 0 -1> | 202.3 |
| Mg (mp-153) | <0 0 1> | <1 0 0> | 278.3 |
| Mg (mp-153) | <1 0 0> | <1 0 0> | 154.6 |
| Mg (mp-153) | <1 0 1> | <1 0 1> | 283.5 |
| LiF (mp-1138) | <1 1 0> | <1 0 0> | 216.5 |
| Te2W (mp-22693) | <0 0 1> | <1 0 0> | 92.8 |
| Te2W (mp-22693) | <1 0 0> | <1 0 -1> | 202.3 |
| Te2W (mp-22693) | <1 1 0> | <1 0 0> | 216.5 |
| YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 92.8 |
| YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 278.3 |
| TePb (mp-19717) | <1 0 0> | <1 0 0> | 340.2 |
| Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 216.5 |
| Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 216.5 |
| KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 154.6 |
| KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 154.6 |
| KP(HO2)2 (mp-23959) | <0 1 1> | <1 0 0> | 216.5 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| EuRbAsS3 (mp-646129) | 0.6586 | 0.000 | 4 |
| Cs5Sb8 (mp-628742) | 0.6443 | 0.000 | 2 |
| SnBr2 (mp-29862) | 0.5283 | 0.000 | 2 |
| CaAs3 (mp-1900) | 0.5501 | 0.000 | 2 |
| SnCl2 (mp-569152) | 0.6342 | 0.000 | 2 |
| Cs3P7 (mp-541113) | 0.6645 | 0.000 | 2 |
| BiSeBr (mp-569707) | 0.6671 | 0.009 | 3 |
| PbIBr (mp-571465) | 0.5120 | 0.037 | 3 |
| BiSCl (mp-23318) | 0.5991 | 0.000 | 3 |
| BiSBr (mp-23324) | 0.6540 | 0.000 | 3 |
| Bi3Se4Br (mp-29857) | 0.6022 | 0.024 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points256 |
U Values-- |
PseudopotentialsVASP PAW: K_sv Sb |
Final Energy/Atom-3.4178 eV |
Corrected Energy-20.5066 eV
-20.5066 eV = -20.5066 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 80945
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)