material
Ba(ScTe2)2
ID:
mp-17501
DOI:
10.17188/1192545
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-1.401 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. |
Density5.36 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.431 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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 FEFF Input parameters.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| CdTe (mp-406) | <1 0 0> | <0 0 1> | 174.6 |
| TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 232.8 |
| TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 174.6 |
| TiO2 (mp-2657) | <1 1 0> | <0 1 1> | 268.3 |
| C (mp-66) | <1 1 0> | <0 1 0> | 271.6 |
| Mg (mp-153) | <1 0 0> | <0 1 1> | 268.3 |
| InSb (mp-20012) | <1 0 0> | <0 0 1> | 174.6 |
| PbSe (mp-2201) | <1 0 0> | <0 0 1> | 116.4 |
| PbSe (mp-2201) | <1 1 0> | <0 1 0> | 271.6 |
| BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 67.9 |
| MoSe2 (mp-1634) | <1 1 0> | <0 1 0> | 271.6 |
| Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 271.6 |
| Au (mp-81) | <1 0 0> | <0 0 1> | 174.6 |
| CdSe (mp-2691) | <1 0 0> | <0 0 1> | 116.4 |
| CdSe (mp-2691) | <1 1 0> | <0 1 0> | 271.6 |
| WS2 (mp-224) | <1 0 0> | <0 0 1> | 232.8 |
| C (mp-48) | <1 1 0> | <0 1 0> | 67.9 |
| C (mp-48) | <1 1 1> | <0 1 0> | 67.9 |
| ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 291.0 |
| ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 116.4 |
| YAlO3 (mp-3792) | <1 0 0> | <0 1 0> | 203.7 |
| SiC (mp-8062) | <1 0 0> | <0 0 1> | 58.2 |
| SiC (mp-8062) | <1 1 0> | <0 1 0> | 135.8 |
| CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 291.0 |
| MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 174.6 |
| MgF2 (mp-1249) | <1 1 0> | <0 1 0> | 203.7 |
| ZnO (mp-2133) | <1 1 0> | <0 1 0> | 271.6 |
| GaSb (mp-1156) | <1 0 0> | <0 0 1> | 116.4 |
| GaSb (mp-1156) | <1 1 0> | <0 1 0> | 271.6 |
| Cu (mp-30) | <1 1 0> | <0 1 0> | 271.6 |
| LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 232.8 |
| LiAlO2 (mp-3427) | <1 1 1> | <0 1 1> | 268.3 |
| LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 291.0 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 116.4 |
| BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 271.6 |
| GaN (mp-804) | <1 0 0> | <0 1 1> | 268.3 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 232.8 |
| SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 232.8 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 116.4 |
| InAs (mp-20305) | <1 1 0> | <0 1 0> | 271.6 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 58.2 |
| CdS (mp-672) | <1 0 1> | <0 1 0> | 67.9 |
| CdS (mp-672) | <1 1 0> | <0 0 1> | 291.0 |
| Te2W (mp-22693) | <0 1 0> | <0 1 0> | 271.6 |
| Te2W (mp-22693) | <1 0 0> | <0 1 0> | 203.7 |
| Te2W (mp-22693) | <1 0 1> | <0 1 0> | 203.7 |
| YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 268.3 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 174.6 |
| Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 271.6 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 174.6 |
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 |
|---|---|---|---|
| Ba(LuS2)2 (mp-984052) | 0.1449 | 0.000 | 3 |
| Ba(HoTe2)2 (mp-17273) | 0.1507 | 0.000 | 3 |
| Sr(ScS2)2 (mp-17678) | 0.1313 | 0.000 | 3 |
| Ba(ErTe2)2 (mp-17928) | 0.1392 | 0.000 | 3 |
| Ba(TmTe2)2 (mp-18196) | 0.1274 | 0.000 | 3 |
| Ca3TiNiO6 (mp-997184) | 0.7461 | 0.058 | 4 |
| Ca5Sc2(CoO6)2 (mvc-13126) | 0.6897 | 0.027 | 4 |
| Na3Mn4(TeO6)2 (mp-565229) | 0.6325 | 0.000 | 4 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Sc_sv Te |
Final Energy/Atom-5.2806 eV |
Corrected Energy-147.8571 eV
-147.8571 eV = -147.8571 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 416326
Submitted by
User remarks:
- Barium discandium telluride
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)