material
Ba3(PS4)2
ID:
mp-554255
DOI:
10.17188/1267818
Final Magnetic Moment0.001 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-1.667 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. |
Density3.48 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.154 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 |
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%)
X-Ray Absorption Spectra
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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 1 1> | <0 0 1> | 158.6 |
| CdS (mp-672) | <1 0 0> | <1 0 1> | 141.9 |
| CdS (mp-672) | <1 1 0> | <0 0 1> | 237.9 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 237.9 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 237.9 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 317.1 |
| TePb (mp-19717) | <1 1 0> | <0 0 1> | 317.1 |
| Ag (mp-124) | <1 1 0> | <0 0 1> | 317.1 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 237.9 |
| C (mp-66) | <1 1 1> | <0 0 1> | 158.6 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 237.9 |
| GaSe (mp-1943) | <1 1 0> | <1 0 0> | 117.6 |
| GaSe (mp-1943) | <1 1 1> | <0 0 1> | 237.9 |
| GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 237.9 |
| BN (mp-984) | <1 1 1> | <0 0 1> | 317.1 |
| GaP (mp-2490) | <1 1 1> | <0 0 1> | 158.6 |
| CdTe (mp-406) | <1 0 0> | <0 0 1> | 317.1 |
| CdTe (mp-406) | <1 1 0> | <0 0 1> | 317.1 |
| TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 235.3 |
| SiC (mp-7631) | <0 0 1> | <0 0 1> | 158.6 |
| InSb (mp-20012) | <1 0 0> | <0 0 1> | 317.1 |
| InSb (mp-20012) | <1 1 0> | <0 0 1> | 317.1 |
| BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 237.9 |
| SiC (mp-11714) | <0 0 1> | <0 0 1> | 158.6 |
| TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 79.3 |
| TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 117.6 |
| Si (mp-149) | <1 1 1> | <0 0 1> | 158.6 |
| Au (mp-81) | <1 1 0> | <0 0 1> | 317.1 |
| Au (mp-81) | <1 1 1> | <0 0 1> | 237.9 |
| ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 317.1 |
| ZrO2 (mp-2858) | <1 0 -1> | <1 0 1> | 141.9 |
| CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 158.6 |
| YAlO3 (mp-3792) | <1 1 1> | <0 0 1> | 237.9 |
| CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 237.9 |
| MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 237.9 |
| ZnO (mp-2133) | <1 0 1> | <0 0 1> | 79.3 |
| MgAl2O4 (mp-3536) | <1 1 1> | <0 0 1> | 237.9 |
| Cu (mp-30) | <1 1 1> | <0 0 1> | 158.6 |
| Al2O3 (mp-1143) | <1 0 0> | <0 0 1> | 317.1 |
| Al2O3 (mp-1143) | <1 0 1> | <0 0 1> | 317.1 |
| CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 158.6 |
| Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 158.6 |
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 |
|---|---|---|---|
| Ca(BH4)2 (mp-984766) | 0.5125 | 0.012 | 3 |
| Ba3(PSe4)2 (mp-571415) | 0.4368 | 0.014 | 3 |
| TlGaBr4 (mp-569348) | 0.5340 | 0.000 | 3 |
| Ca(BH4)2 (mp-570194) | 0.5108 | 0.012 | 3 |
| Rb2SeO4 (mp-4618) | 0.5945 | 0.000 | 3 |
| NaNd(SO4)2 (mp-866078) | 0.3183 | 0.013 | 4 |
| KSrPO4 (mp-17975) | 0.6147 | 0.000 | 4 |
| KEuPO4 (mp-18045) | 0.6029 | 0.000 | 4 |
| NaLa(SO4)2 (mp-557840) | 0.3367 | 0.000 | 4 |
| KBCF6 (mp-559721) | 0.5923 | 0.200 | 4 |
| CuI4 (mp-33218) | 0.7198 | 0.195 | 2 |
| LiLa2S2O8F3 (mp-557969) | 0.6778 | 0.000 | 5 |
| NaPr2S2O8F3 (mp-560673) | 0.6956 | 0.000 | 5 |
| CaGdTh(PO4)3 (mp-695308) | 0.6559 | 0.013 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv P S |
Final Energy/Atom-5.0798 eV |
Corrected Energy-285.3825 eV
-285.3825 eV = -264.1518 eV (uncorrected energy) - 21.2307 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 417421
Submitted by
User remarks:
- Tribarium bis(tetrathiophosphate) - alpha
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)