material
ErSnGe
ID:
mp-1071492
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-0.562 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.029 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. |
Density8.49 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToEr3Sn7 + Er3Ge4 + Sn |
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 MauguinCmcm [63] |
Hall-C 2c 2 |
Point Groupmmm |
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 |
|---|---|---|---|
| TmSnGe (mp-1025129) | 0.1136 | 0.000 | 3 |
| ScCoSi (mp-1024998) | 0.4052 | 0.739 | 3 |
| HoSnGe (mp-1077485) | 0.1990 | 0.000 | 3 |
| TbSnGe (mp-1077556) | 0.2224 | 0.003 | 3 |
| DySnGe (mp-1080405) | 0.1804 | 0.000 | 3 |
| UGe2 (mp-1071400) | 0.3634 | 0.114 | 2 |
| UGe2 (mp-16373) | 0.3637 | 0.114 | 2 |
| ScGe2 (mp-10212) | 0.3147 | 0.000 | 2 |
| EuBi2 (mp-1077479) | 0.3550 | 0.000 | 2 |
| HoSn2 (mp-1072865) | 0.3851 | 0.000 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Er_3 Sn_d Ge_d |
Final Energy/Atom-4.9618 eV |
Corrected Energy-29.7711 eV
-29.7711 eV = -29.7711 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 261755
Submitted by
User remarks:
- Erbium stannide germanide (1/1/1)
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)