material
Dy5Ga3
ID:
mp-542342
DOI:
10.17188/1266505
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 OrderingUnknown |
Formation Energy / Atom-0.490 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. |
Density8.19 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 MauguinI4/mcm [140] |
Hall-I 4 2c |
Point Group4/mmm |
Crystal Systemtetragonal |
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
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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) | <1 0 0> | <0 0 1> | 291.5 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 233.2 |
| AlN (mp-661) | <1 1 0> | <1 1 1> | 164.1 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 58.3 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 123.1 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 291.5 |
| GaN (mp-804) | <1 0 1> | <1 0 1> | 246.3 |
| SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 164.1 |
| DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 174.9 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 291.5 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 291.5 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 291.5 |
| Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 164.1 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 291.5 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 174.9 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 233.2 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 58.3 |
| BN (mp-984) | <1 1 0> | <0 0 1> | 233.2 |
| BN (mp-984) | <1 1 1> | <0 0 1> | 233.2 |
| LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 216.9 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 174.9 |
| Al (mp-134) | <1 0 0> | <0 0 1> | 291.5 |
| LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 246.3 |
| LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 174.9 |
| LiGaO2 (mp-5854) | <1 1 0> | <1 0 1> | 246.3 |
| CdTe (mp-406) | <1 0 0> | <0 0 1> | 233.2 |
| TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 291.5 |
| SiC (mp-7631) | <1 0 0> | <0 0 1> | 233.2 |
| SiC (mp-7631) | <1 0 1> | <0 0 1> | 233.2 |
| SiC (mp-7631) | <1 1 0> | <1 1 1> | 164.1 |
| LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 216.9 |
| LiTaO3 (mp-3666) | <1 0 1> | <1 0 0> | 216.9 |
| Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 291.5 |
| MgO (mp-1265) | <1 0 0> | <0 0 1> | 233.2 |
| TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 153.4 |
| Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 116.6 |
| C (mp-66) | <1 0 0> | <0 0 1> | 116.6 |
| GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 174.9 |
| Mg (mp-153) | <0 0 1> | <0 0 1> | 174.9 |
| KP(HO2)2 (mp-23959) | <0 0 1> | <1 1 0> | 153.4 |
| KP(HO2)2 (mp-23959) | <0 1 0> | <1 1 0> | 153.4 |
| KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 116.6 |
| PbS (mp-21276) | <1 0 0> | <0 0 1> | 291.5 |
| GaP (mp-2490) | <1 0 0> | <0 0 1> | 58.3 |
| GaP (mp-2490) | <1 1 0> | <0 0 1> | 291.5 |
| InP (mp-20351) | <1 0 0> | <0 0 1> | 291.5 |
| TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 174.9 |
| Ni (mp-23) | <1 0 0> | <1 0 1> | 123.1 |
| InSb (mp-20012) | <1 0 0> | <0 0 1> | 233.2 |
| BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 291.5 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Y5Ga3 (mp-672256) | 0.2299 | 0.000 | 2 |
| Ca5Ag3 (mp-31172) | 0.2545 | 0.000 | 2 |
| Cr5B3 (mp-15617) | 0.2347 | 0.000 | 2 |
| Sr5In3 (mp-570362) | 0.2029 | 0.008 | 2 |
| Ta5Si3 (mp-1989) | 0.2339 | 0.000 | 2 |
| Ho5Co2Bi (mp-570022) | 0.6733 | 0.000 | 3 |
| V5SiB2 (mp-10126) | 0.5780 | 0.000 | 3 |
| SiB2Mo5 (mp-4984) | 0.6394 | 0.000 | 3 |
| Fe5B2P (mp-9913) | 0.5139 | 0.000 | 3 |
| Mn5B2P (mp-12633) | 0.4852 | 0.000 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points15 |
U Values-- |
PseudopotentialsVASP PAW: Dy_3 Ga_d |
Final Energy/Atom-4.5010 eV |
Corrected Energy-72.0162 eV
-72.0162 eV = -72.0162 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 103188
- 103189
- 629701
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)