material
Ba3SnP3
ID:
mp-540923
DOI:
10.17188/1264867
Final Magnetic Moment0.002 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-0.875 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.006 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. |
Density4.55 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBa3Sn5 + Ba5P4 + Ba3P4 |
Band Gap0.886 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%)
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] |
|---|---|---|---|
| CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 265.0 |
| BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 112.0 |
| LiF (mp-1138) | <1 0 0> | <0 1 0> | 212.4 |
| Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 246.3 |
| YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 212.4 |
| Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 265.0 |
| Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 283.3 |
| BN (mp-984) | <1 0 1> | <0 1 0> | 141.6 |
| LiGaO2 (mp-5854) | <1 1 0> | <1 0 1> | 190.6 |
| LaAlO3 (mp-2920) | <1 1 0> | <1 0 -1> | 123.1 |
| CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 283.3 |
| Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 224.0 |
| MgO (mp-1265) | <1 1 0> | <1 0 0> | 229.7 |
| GaN (mp-804) | <1 0 1> | <0 1 0> | 283.3 |
| KCl (mp-23193) | <1 1 0> | <1 0 0> | 114.9 |
| TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 114.9 |
| DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 212.4 |
| KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 212.4 |
| Te2W (mp-22693) | <0 1 0> | <0 1 0> | 283.3 |
| TePb (mp-19717) | <1 1 0> | <1 0 -1> | 123.1 |
| Mg (mp-153) | <1 0 1> | <0 1 0> | 283.3 |
| Mg (mp-153) | <1 1 0> | <0 1 1> | 265.0 |
| LaF3 (mp-905) | <1 1 0> | <1 0 1> | 190.6 |
| Al (mp-134) | <1 0 0> | <0 1 0> | 212.4 |
| TbScO3 (mp-31119) | <0 1 0> | <0 1 0> | 212.4 |
| BaTiO3 (mp-5986) | <0 0 1> | <0 1 0> | 212.4 |
| BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 283.3 |
| SiC (mp-11714) | <1 0 1> | <0 0 1> | 224.0 |
| Si (mp-149) | <1 0 0> | <0 1 1> | 265.0 |
| Si (mp-149) | <1 1 0> | <0 1 0> | 283.3 |
| Au (mp-81) | <1 1 0> | <0 0 1> | 224.0 |
| C (mp-48) | <1 0 1> | <0 1 0> | 141.6 |
| ZrO2 (mp-2858) | <1 1 0> | <0 1 0> | 283.3 |
| YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 114.9 |
| YAlO3 (mp-3792) | <1 0 0> | <0 1 0> | 283.3 |
| SiC (mp-8062) | <1 0 0> | <1 0 0> | 114.9 |
| SiC (mp-8062) | <1 1 0> | <1 0 -1> | 246.3 |
| CdWO4 (mp-19387) | <0 1 0> | <0 1 0> | 212.4 |
| CdWO4 (mp-19387) | <0 1 1> | <0 1 0> | 212.4 |
| Al2O3 (mp-1143) | <1 0 0> | <1 0 -1> | 123.1 |
| Cu (mp-30) | <1 0 0> | <0 1 0> | 212.4 |
| Cu (mp-30) | <1 1 0> | <0 0 1> | 112.0 |
| LiAlO2 (mp-3427) | <1 0 1> | <0 1 0> | 212.4 |
| LiAlO2 (mp-3427) | <1 1 0> | <1 0 1> | 190.6 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Na3SiTe3 (mp-17291) | 0.5187 | 0.000 | 3 |
| K3SnTe3 (mp-540619) | 0.4533 | 0.000 | 3 |
| Ce2S2O (mp-755777) | 0.4907 | 0.032 | 3 |
| K3SnSe3 (mp-541875) | 0.3702 | 0.000 | 3 |
| Na3FeS3 (mp-608662) | 0.5234 | 0.012 | 3 |
| Ta4Te9I4O (mp-680836) | 0.6594 | 0.021 | 4 |
| K4Sn(TeSe)2 (mp-569427) | 0.6420 | 0.000 | 4 |
| CaBiClO2 (mp-553025) | 0.6372 | 0.000 | 4 |
| Nb4Te9I4O (mp-558408) | 0.6442 | 0.007 | 4 |
| K4Sr2SnAs4 (mp-570311) | 0.6551 | 0.000 | 4 |
| Re6P13 (mp-22437) | 0.6910 | 0.005 | 2 |
| MgSi2 (mp-1073316) | 0.6378 | 0.208 | 2 |
| MgSi2 (mp-1073371) | 0.7466 | 0.211 | 2 |
| Mg3Si4 (mp-1075139) | 0.7276 | 0.222 | 2 |
| Mg5Si9 (mp-1075724) | 0.6218 | 0.232 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Sn_d P |
Final Energy/Atom-4.5894 eV |
Corrected Energy-128.5032 eV
-128.5032 eV = -128.5032 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 35342
Submitted by
User remarks:
- Barium hexaphosphoduo-distannate
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)