material
Nd4(GeS4)3
ID:
mp-560086
DOI:
10.17188/1271257
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-1.661 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. |
Density4.46 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.976 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 MauguinR3c [161] |
HallR 3 2"c |
Point Group3m |
Crystal Systemtrigonal |
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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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 |
|---|---|---|---|
| Ce4(SiS4)3 (mp-680692) | 0.2311 | 0.047 | 3 |
| Ce4(GeS4)3 (mp-606703) | 0.0994 | 0.009 | 3 |
| Ca7Sn3S13 (mp-866870) | 0.5132 | 0.154 | 3 |
| La4(GeS4)3 (mp-650031) | 0.1731 | 0.006 | 3 |
| Pr4(GeS4)3 (mp-542269) | 0.0516 | 0.000 | 3 |
| BaNd2BeO5 (mp-17836) | 0.6560 | 0.000 | 4 |
| BaLa2BeO5 (mp-18414) | 0.6693 | 0.000 | 4 |
| KSrVO4 (mp-19638) | 0.6677 | 0.002 | 4 |
| KBaNbS4 (mp-16780) | 0.6614 | 0.000 | 4 |
| Gd2SiTeO4 (mp-16788) | 0.6707 | 0.013 | 4 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nd_3 Ge_d S |
Final Energy/Atom-5.5869 eV |
Corrected Energy-224.3747 eV
Uncorrected energy = -212.3027 eV
Composition-based energy adjustment (-0.503 eV/atom x 24.0 atoms) = -12.0720 eV
Corrected energy = -224.3747 eV
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 637332
- 637329
- 418635
Submitted by
User remarks:
- Neodymium germanium sulfide (4/3/12)
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)