material
In7Te10
ID:
mp-669311
DOI:
10.17188/1281567
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-0.561 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. |
Density5.31 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.815 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 MauguinR32 [155] |
HallR 3 2" |
Point Group32 |
Crystal Systemtrigonal |
Electronic Structure
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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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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 |
|---|---|---|---|
| Yb(Ga3Te5)2 (mp-676644) | 0.4535 | 0.000 | 3 |
| Ga6SnTe10 (mp-676609) | 0.4487 | 0.002 | 3 |
| Ca(Ga3Te5)2 (mp-675750) | 0.4427 | 0.000 | 3 |
| Ga6Te10Pb (mp-686076) | 0.4579 | 0.000 | 3 |
| Ga6SnTe10 (mp-531948) | 0.4572 | 0.000 | 3 |
| Cu3P4Se4Br3 (mp-680446) | 0.6796 | 0.000 | 4 |
| Cu3P4S4I3 (mp-565597) | 0.7005 | 0.000 | 4 |
| Cu2P8Se3I2 (mp-570817) | 0.6172 | 0.000 | 4 |
| GaAg(PSe3)2 (mp-654129) | 0.5875 | 0.000 | 4 |
| Cu2P8Se3Br2 (mp-683899) | 0.5605 | 0.000 | 4 |
| Ga7Te10 (mp-18388) | 0.2787 | 0.000 | 2 |
| Ga2Te3 (mp-38970) | 0.5331 | 0.000 | 2 |
| In2S3 (mp-673633) | 0.6087 | 0.017 | 2 |
| Al7Te10 (mp-14506) | 0.3625 | 0.008 | 2 |
| Ga2Se3 (mp-1340) | 0.5317 | 0.000 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: In_d Te |
Final Energy/Atom-3.2949 eV |
Corrected Energy-120.4671 eV
Uncorrected energy = -112.0271 eV
Composition-based energy adjustment (-0.422 eV/atom x 20.0 atoms) = -8.4400 eV
Corrected energy = -120.4671 eV
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 400669
Submitted by
User remarks:
- Indium telluride (7/10)
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)