material
Tb3CuSnS7
ID:
mp-554781
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 OrderingNM |
Formation Energy / Atom-1.809 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.004 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. |
Density5.66 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSnS2 + Cu2SnS3 + Tb2S3 |
Band Gap1.673 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 MauguinP63 [173] |
HallP 6c |
Point Group6 |
Crystal Systemhexagonal |
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
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] |
|---|---|---|---|
| AlN (mp-661) | <0 0 1> | <1 0 0> | 305.0 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 250.5 |
| AlN (mp-661) | <1 1 0> | <1 1 1> | 134.7 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 305.0 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 250.5 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 183.0 |
| KCl (mp-23193) | <1 0 0> | <1 0 0> | 122.0 |
| DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 167.0 |
| DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 206.8 |
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 305.0 |
| InAs (mp-20305) | <1 1 0> | <1 1 0> | 105.7 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 250.5 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 244.0 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 206.8 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 83.5 |
| LiF (mp-1138) | <1 1 0> | <1 1 0> | 211.3 |
| Te2W (mp-22693) | <0 0 1> | <1 0 0> | 244.0 |
| YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 183.0 |
| YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 206.8 |
| Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 305.0 |
| Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 305.0 |
| BN (mp-984) | <0 0 1> | <1 0 0> | 244.0 |
| BN (mp-984) | <1 0 0> | <1 0 0> | 305.0 |
| MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 105.7 |
| MoS2 (mp-1434) | <1 0 0> | <1 0 1> | 206.8 |
| Al (mp-134) | <1 0 0> | <1 0 0> | 244.0 |
| Al (mp-134) | <1 1 0> | <1 0 1> | 206.8 |
| Al (mp-134) | <1 1 1> | <0 0 1> | 83.5 |
| TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 211.3 |
| TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 211.3 |
| GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 167.0 |
| PbS (mp-21276) | <1 1 1> | <0 0 1> | 250.5 |
| InP (mp-20351) | <1 1 1> | <0 0 1> | 250.5 |
| TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 167.0 |
| TbScO3 (mp-31119) | <1 1 1> | <1 0 1> | 206.8 |
| Ni (mp-23) | <1 1 1> | <0 0 1> | 83.5 |
| PbSe (mp-2201) | <1 0 0> | <1 0 0> | 305.0 |
| BaTiO3 (mp-5986) | <1 1 0> | <1 1 0> | 211.3 |
| MoSe2 (mp-1634) | <1 0 1> | <1 0 0> | 305.0 |
| Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 305.0 |
| Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 183.0 |
| WS2 (mp-224) | <1 0 1> | <1 0 0> | 183.0 |
| C (mp-48) | <0 0 1> | <1 0 0> | 305.0 |
| C (mp-48) | <1 0 0> | <1 0 0> | 244.0 |
| WSe2 (mp-1821) | <1 0 0> | <1 0 0> | 305.0 |
| WSe2 (mp-1821) | <1 0 1> | <1 0 0> | 305.0 |
| SiC (mp-8062) | <1 0 0> | <1 0 0> | 305.0 |
| CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 183.0 |
| TiO2 (mp-390) | <1 0 0> | <1 0 0> | 183.0 |
| GaSb (mp-1156) | <1 0 0> | <1 0 0> | 305.0 |
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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Piezoelectricity
Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2) |
|||||
|---|---|---|---|---|---|
| 0.00000 | 0.00000 | 0.00000 | 0.08359 | -0.16441 | 0.00000 |
| 0.00000 | 0.00000 | 0.00000 | -0.16441 | -0.08359 | 0.00000 |
| -0.11094 | -0.11094 | 1.05901 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max1.07057 C/m2 |
Crystallographic Direction vmax |
|---|
| 0.00000 |
| -4.00000 |
| 1.00000 |
Dielectric Properties
Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution) |
||
|---|---|---|
| 7.97 | 0.00 | 0.00 |
| -0.00 | 7.97 | 0.00 |
| 0.00 | 0.00 | 7.90 |
Dielectric Tensor εij (total) |
||
|---|---|---|
| 17.01 | 0.00 | -0.00 |
| -0.00 | 17.01 | 0.00 |
| -0.00 | 0.00 | 16.30 |
Polycrystalline dielectric constant
εpoly∞
7.94
|
Polycrystalline dielectric constant
εpoly
16.77
|
Refractive Index n2.82 |
Potentially ferroelectric?Unknown |
Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Na9Cu2O7 (mp-779478) | 0.5846 | 0.084 | 3 |
| Ca3SnS5 (mp-866863) | 0.5793 | 0.207 | 3 |
| Na9Co2O7 (mp-542480) | 0.5944 | 0.083 | 3 |
| Na3CoO3 (mp-775300) | 0.6100 | 0.183 | 3 |
| U3Cu2Se7 (mp-541587) | 0.6494 | 0.000 | 3 |
| Y3CuSnS7 (mp-17747) | 0.1379 | 0.013 | 4 |
| Tb3CuSnSe7 (mp-18126) | 0.1197 | 0.019 | 4 |
| Dy3CuSnS7 (mp-561499) | 0.1279 | 0.009 | 4 |
| Ho3CuSnS7 (mp-554553) | 0.1806 | 0.019 | 4 |
| Gd3CuSnSe7 (mp-568811) | 0.1643 | 0.009 | 4 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tb_3 Cu_pv Sn_d S |
Final Energy/Atom-5.6676 eV |
Corrected Energy-145.3116 eV
-145.3116 eV = -136.0232 eV (uncorrected energy) - 9.2884 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 155942
Submitted by
User remarks:
- Triterbium copper(I) tin(IV) sulfide
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)