material
Er4(Al8Pt3)3
ID:
mp-31475
DOI:
10.17188/1205690
Final Magnetic Moment0.001 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-0.904 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. |
Density8.05 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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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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 0 1> | 343.6 |
| AlN (mp-661) | <1 0 0> | <1 0 -1> | 204.9 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 196.3 |
| AlN (mp-661) | <1 1 0> | <0 1 -1> | 108.7 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 147.3 |
| CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 291.2 |
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 49.1 |
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 196.3 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 343.6 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 245.4 |
| GaN (mp-804) | <1 1 0> | <1 0 -1> | 204.9 |
| GaN (mp-804) | <1 1 1> | <0 1 -1> | 217.5 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 147.3 |
| SiO2 (mp-6930) | <1 0 0> | <0 1 -1> | 108.7 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 245.4 |
| DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 343.6 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 196.3 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 196.3 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 196.3 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 196.3 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 343.6 |
| TePb (mp-19717) | <1 1 0> | <0 0 1> | 245.4 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 343.6 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 343.6 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 343.6 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 49.1 |
| BN (mp-984) | <1 0 0> | <1 0 1> | 117.1 |
| BN (mp-984) | <1 1 0> | <0 0 1> | 98.2 |
| LiNbO3 (mp-3731) | <1 0 1> | <1 0 1> | 234.1 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 196.3 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 343.6 |
| Al (mp-134) | <1 1 1> | <0 0 1> | 196.3 |
| LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 343.6 |
| CdTe (mp-406) | <1 0 0> | <0 0 1> | 343.6 |
| CdTe (mp-406) | <1 1 0> | <0 0 1> | 245.4 |
| SiC (mp-7631) | <1 1 1> | <1 -1 1> | 234.5 |
| LiTaO3 (mp-3666) | <1 0 1> | <1 0 1> | 234.1 |
| MgO (mp-1265) | <1 1 0> | <1 0 -1> | 102.4 |
| TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 343.6 |
| TiO2 (mp-2657) | <1 0 0> | <1 0 -1> | 204.9 |
| TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 343.6 |
| TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 343.6 |
| Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 196.3 |
| C (mp-66) | <1 0 0> | <1 0 0> | 295.3 |
| C (mp-66) | <1 1 0> | <1 0 1> | 234.1 |
| C (mp-66) | <1 1 1> | <0 0 1> | 196.3 |
| GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 343.6 |
| Mg (mp-153) | <0 0 1> | <0 0 1> | 343.6 |
| Mg (mp-153) | <1 0 0> | <0 0 1> | 343.6 |
| Mg (mp-153) | <1 1 0> | <1 0 -1> | 204.9 |
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 |
|---|---|---|---|
| Y2(Ga3Co)3 (mp-21625) | 0.5041 | 0.000 | 3 |
| Eu2(Ga3Ir)3 (mp-542930) | 0.5077 | 0.000 | 3 |
| Gd2(Ga3Co)3 (mp-866782) | 0.5177 | 0.000 | 3 |
| Er2(Ga3Co)3 (mp-866685) | 0.5132 | 0.000 | 3 |
| Ho2(Ga3Co)3 (mp-14125) | 0.5077 | 0.000 | 3 |
| Mg4Si3 (mp-1074433) | 0.5936 | 0.176 | 2 |
| Mg2Si (mp-1074751) | 0.6429 | 0.185 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Er_3 Al Pt |
Final Energy/Atom-5.3037 eV |
Corrected Energy-196.2385 eV
-196.2385 eV = -196.2385 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 107488
Submitted by
User remarks:
- Aluminum erbium platinum (24/4/9) - supercell
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)