material
Ho14Ge23
ID:
mp-29774
DOI:
10.17188/1204235
Final Magnetic Moment0.009 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-0.637 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.066 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. |
Density8.31 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHo3Ge4 + Ho3Ge5 |
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 MauguinC2221 [20] |
HallC 2c 2 |
Point Group222 |
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%)
X-Ray Absorption Spectra
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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] |
|---|---|---|---|
| Al (mp-134) | <1 1 0> | <0 0 1> | 158.0 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 315.9 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 158.0 |
| TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 158.0 |
| TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 79.0 |
| TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 79.0 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 236.9 |
| GaAs (mp-2534) | <1 1 0> | <0 0 1> | 236.9 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 236.9 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 236.9 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 158.0 |
| DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 315.9 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 236.9 |
| ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 236.9 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 158.0 |
| C (mp-66) | <1 0 0> | <0 0 1> | 315.9 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 236.9 |
| GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 158.0 |
| GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 236.9 |
| GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 315.9 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 236.9 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 236.9 |
| Mg (mp-153) | <1 0 0> | <0 0 1> | 236.9 |
| Ag (mp-124) | <1 1 0> | <0 0 1> | 315.9 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 236.9 |
| TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 158.0 |
| TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 315.9 |
| Ni (mp-23) | <1 0 0> | <0 0 1> | 236.9 |
| BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 315.9 |
| BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 236.9 |
| BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 236.9 |
| NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 158.0 |
| NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 315.9 |
| Au (mp-81) | <1 1 0> | <0 0 1> | 315.9 |
| Au (mp-81) | <1 1 1> | <0 0 1> | 236.9 |
| Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 236.9 |
| ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 315.9 |
| NaCl (mp-22862) | <1 1 0> | <0 0 1> | 236.9 |
| ZnO (mp-2133) | <1 1 0> | <0 0 1> | 236.9 |
| MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 79.0 |
| Ge (mp-32) | <1 1 0> | <0 0 1> | 236.9 |
| LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 236.9 |
| SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 315.9 |
| Ge (mp-32) | <1 0 0> | <0 0 1> | 236.9 |
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 |
|---|---|---|---|
| BaLaCl5 (mp-772035) | 0.6439 | 0.062 | 3 |
| CsMg6Zn (mp-1022712) | 0.6192 | 0.223 | 3 |
| RbMg6Cu (mp-1022140) | 0.6709 | 0.271 | 3 |
| RbMg6Sb (mp-1098328) | 0.6763 | 0.193 | 3 |
| Dy3Ge5 (mp-505577) | 0.2559 | 0.001 | 2 |
| Sm3Ge5 (mp-580126) | 0.3531 | 0.004 | 2 |
| Ho3Ge5 (mp-542748) | 0.3108 | 0.000 | 2 |
| Y3Ge5 (mp-17118) | 0.2686 | 0.000 | 2 |
| Tb3Ge5 (mp-2321) | 0.2866 | 0.001 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ho_3 Ge_d |
Final Energy/Atom-5.2413 eV |
Corrected Energy-387.8546 eV
-387.8546 eV = -387.8546 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 88125
Submitted by
User remarks:
- Holmium germanide (14/23)
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)