material
HoAl2Ni
ID:
mp-16503
DOI:
10.17188/1191912
Final Magnetic Moment-0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-0.644 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. |
Density6.54 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 |
Band Structure
Density of States
sign indicates spin ↑ ↓
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
Select an element to display a spectrum averaged over all sites of that element in the structure.
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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] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 361.6 |
| LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 287.5 |
| AlN (mp-661) | <0 0 1> | <0 1 1> | 297.6 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 123.2 |
| AlN (mp-661) | <1 0 1> | <0 1 0> | 250.4 |
| AlN (mp-661) | <1 1 1> | <1 1 0> | 225.0 |
| CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 148.8 |
| GaAs (mp-2534) | <1 0 0> | <0 1 1> | 99.2 |
| GaAs (mp-2534) | <1 1 0> | <1 0 0> | 139.3 |
| GaAs (mp-2534) | <1 1 1> | <1 1 1> | 171.0 |
| BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 248.0 |
| GaN (mp-804) | <0 0 1> | <0 1 0> | 166.9 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 82.1 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 287.5 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 287.5 |
| GaN (mp-804) | <1 1 1> | <0 1 0> | 278.2 |
| SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 347.2 |
| SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 225.0 |
| SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 250.4 |
| SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 194.7 |
| KCl (mp-23193) | <1 0 0> | <0 1 1> | 248.0 |
| DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 194.7 |
| DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 222.5 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 161.7 |
| DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 328.6 |
| DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 198.4 |
| InAs (mp-20305) | <1 0 0> | <0 1 1> | 148.8 |
| ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 99.2 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 139.3 |
| ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 171.0 |
| KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 49.6 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 69.7 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 287.5 |
| CdS (mp-672) | <0 0 1> | <0 1 0> | 361.6 |
| CdS (mp-672) | <1 0 0> | <1 1 0> | 225.0 |
| CdS (mp-672) | <1 0 1> | <0 1 0> | 194.7 |
| CdS (mp-672) | <1 1 0> | <1 1 0> | 150.0 |
| LiF (mp-1138) | <1 0 0> | <0 1 1> | 49.6 |
| LiF (mp-1138) | <1 1 0> | <1 0 0> | 69.7 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 287.5 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 246.4 |
| Te2W (mp-22693) | <0 1 0> | <1 0 0> | 209.0 |
| Te2W (mp-22693) | <0 1 1> | <1 1 0> | 225.0 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 205.4 |
| YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 328.6 |
| TePb (mp-19717) | <1 0 0> | <0 1 1> | 248.0 |
| Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 347.2 |
| Ag (mp-124) | <1 0 0> | <0 1 0> | 83.5 |
| Ag (mp-124) | <1 1 0> | <0 1 0> | 139.1 |
| Ag (mp-124) | <1 1 1> | <1 0 1> | 242.6 |
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 |
|---|---|---|---|
| CeCu6 (mp-581942) | 0.7231 | 0.004 | 2 |
| PbBr2 (mp-28077) | 0.7058 | 0.016 | 2 |
| MgH2 (mp-23712) | 0.7016 | 0.082 | 2 |
| LaCu6 (mp-30590) | 0.7202 | 0.000 | 2 |
| Bi2Pd (mp-568746) | 0.6130 | 0.000 | 2 |
| YAl2Ni (mp-13094) | 0.1243 | 0.000 | 3 |
| TbAl2Ni (mp-16516) | 0.1546 | 0.000 | 3 |
| TmAl2Ni (mp-16517) | 0.1155 | 0.000 | 3 |
| ErAl2Ni (mp-31182) | 0.0732 | 0.000 | 3 |
| DyAl2Ni (mp-569385) | 0.0494 | 0.000 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points48 |
U Values-- |
PseudopotentialsVASP PAW: Al Ni_pv Ho_3 |
Final Energy/Atom-5.1072 eV |
Corrected Energy-40.8573 eV
-40.8573 eV = -40.8573 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 608204
- 57919
Submitted by
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)