material
Tm2S3
ID:
mp-2309
DOI:
10.17188/1199227
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-2.452 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.026 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. |
Density6.45 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTm2S3 |
Band Gap1.183 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/m [11] |
Hall-P 2yb |
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 1> | <0 0 1> | 296.5 |
| AlN (mp-661) | <0 0 1> | <1 0 0> | 216.8 |
| AlN (mp-661) | <1 1 0> | <1 0 -1> | 249.3 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 278.9 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 211.8 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 296.5 |
| GaN (mp-804) | <1 0 1> | <1 0 -1> | 149.6 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 296.5 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 338.9 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 249.3 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 349.1 |
| KCl (mp-23193) | <1 0 0> | <1 0 -1> | 249.3 |
| KCl (mp-23193) | <1 1 0> | <0 1 0> | 115.1 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 216.8 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 211.8 |
| AlN (mp-661) | <1 1 1> | <1 0 -1> | 249.3 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 299.2 |
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 254.2 |
| BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 115.1 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 130.1 |
| KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 216.8 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 127.1 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 299.2 |
| DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 211.8 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 299.2 |
| InAs (mp-20305) | <1 1 0> | <0 0 1> | 169.4 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 338.9 |
| Te2W (mp-22693) | <0 0 1> | <0 1 1> | 245.2 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 130.1 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 254.2 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 211.8 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 296.5 |
| CdS (mp-672) | <1 1 0> | <1 0 0> | 346.8 |
| TePb (mp-19717) | <1 0 0> | <1 0 -1> | 249.3 |
| TePb (mp-19717) | <1 1 0> | <0 0 1> | 127.1 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 303.5 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 254.2 |
| LiF (mp-1138) | <1 1 1> | <1 0 0> | 303.5 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 84.7 |
| Te2W (mp-22693) | <0 1 0> | <1 0 1> | 278.9 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 296.5 |
| BN (mp-984) | <1 1 0> | <1 0 -1> | 99.7 |
| BN (mp-984) | <1 1 1> | <0 0 1> | 169.4 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 254.2 |
| Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 169.4 |
| Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 296.5 |
| Ag (mp-124) | <1 1 0> | <1 0 0> | 260.1 |
| Ag (mp-124) | <1 1 1> | <1 0 0> | 303.5 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 127.1 |
| GaSe (mp-1943) | <1 0 0> | <1 0 1> | 69.7 |
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 |
|---|---|---|---|
| In3Bi7(Pb2S9)2 (mp-651005) | 0.6853 | 0.035 | 4 |
| Tm15S22 (mp-637631) | 0.6190 | 0.016 | 2 |
| Er2S3 (mp-9092) | 0.0257 | 0.009 | 2 |
| Y2O3 (mp-777514) | 0.4629 | 0.089 | 2 |
| Sm(ErS2)3 (mp-13283) | 0.1847 | 0.000 | 3 |
| La(ErS2)3 (mp-973441) | 0.2298 | 0.000 | 3 |
| Gd(LuS2)3 (mp-22563) | 0.1982 | 0.000 | 3 |
| Ce(YS2)3 (mp-1006324) | 0.1964 | 0.000 | 3 |
| Sm(ErSe2)3 (mp-13282) | 0.2339 | 0.012 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points32 |
U Values-- |
PseudopotentialsVASP PAW: S Tm_3 |
Final Energy/Atom-6.3224 eV |
Corrected Energy-134.4093 eV
-134.4093 eV = -126.4478 eV (uncorrected energy) - 7.9615 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 72009
- 430
- 656921
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)