material
Cu2GeS3
ID:
mp-1072589
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-0.635 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.019 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. |
Density4.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCu2GeS3 |
Band Gap0.000 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 MauguinImm2 [44] |
HallI 2 2 |
Point Groupmm2 |
Crystal Systemorthorhombic |
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%)
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 |
|---|---|---|---|
| Cu2SiTe3 (mp-675120) | 0.0635 | 0.001 | 3 |
| In2AsSe (mp-676682) | 0.0561 | 0.136 | 3 |
| BeSiAs2 (mp-1009087) | 0.0677 | 0.000 | 3 |
| BeSiP2 (mp-1009085) | 0.0701 | 0.000 | 3 |
| ZnSiP2 (mp-4763) | 0.0721 | 0.000 | 3 |
| MnAg2GeTe4 (mp-1025568) | 0.0874 | 0.006 | 4 |
| MnCu2SnS4 (mp-986979) | 0.0973 | 0.000 | 4 |
| ZnCu2GeTe4 (mp-1078420) | 0.0901 | 0.004 | 4 |
| ZnCu2GeSe4 (mp-10824) | 0.0896 | 0.002 | 4 |
| ZnCu2GeTe4 (mp-12854) | 0.0678 | 0.004 | 4 |
| BeP2 (mp-27148) | 0.0645 | 0.000 | 2 |
| CuI (mp-22895) | 0.1270 | 0.002 | 2 |
| ZnTe (mp-571195) | 0.1127 | 0.003 | 2 |
| BC7 (mp-1095030) | 0.1118 | 0.274 | 2 |
| SiGe (mp-1096549) | 0.0878 | 0.020 | 2 |
| Si (mp-149) | 0.1628 | 0.000 | 1 |
| Sn (mp-117) | 0.1628 | 0.000 | 1 |
| C (mp-66) | 0.1628 | 0.135 | 1 |
| Ge (mp-32) | 0.1628 | 0.000 | 1 |
| Se (mp-12771) | 0.1628 | 0.509 | 1 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cu_pv Ge_d S |
Final Energy/Atom-4.5044 eV |
Corrected Energy-29.0166 eV
-29.0166 eV = -27.0262 eV (uncorrected energy) - 1.9904 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 627779
Submitted by
User remarks:
- Copper(I) germanium sulfide (2/1/3)
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)