material
TmCu5
ID:
mp-30600
DOI:
10.17188/1204988
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-0.199 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. |
Density9.52 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 MauguinF43m [216] |
HallF 4 2 3 |
Point Group43m |
Crystal Systemcubic |
Band Structure
Density of States
sign indicates spin ↑ ↓
- 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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Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| AlN (mp-661) | <0 0 1> | <1 0 0> | 340.6 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 243.3 |
| GaAs (mp-2534) | <1 1 0> | <1 1 0> | 137.6 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 194.6 |
| GaN (mp-804) | <0 0 1> | <1 0 0> | 243.3 |
| GaN (mp-804) | <1 0 1> | <1 0 0> | 340.6 |
| SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 340.6 |
| SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 206.5 |
| AlN (mp-661) | <1 0 0> | <1 1 1> | 252.9 |
| GaAs (mp-2534) | <1 1 1> | <1 1 0> | 275.3 |
| DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 275.3 |
| DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 275.3 |
| DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 168.6 |
| InAs (mp-20305) | <1 1 0> | <1 1 0> | 206.5 |
| InAs (mp-20305) | <1 1 1> | <1 1 1> | 252.9 |
| ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 137.6 |
| ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 275.3 |
| KCl (mp-23193) | <1 0 0> | <1 0 0> | 194.6 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 243.3 |
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 194.6 |
| KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 68.8 |
| KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 84.3 |
| CdS (mp-672) | <1 0 0> | <1 0 0> | 146.0 |
| CdS (mp-672) | <1 1 0> | <1 1 0> | 206.5 |
| LiF (mp-1138) | <1 1 1> | <1 1 1> | 84.3 |
| LiF (mp-1138) | <1 1 0> | <1 1 0> | 68.8 |
| Ag (mp-124) | <1 1 0> | <1 1 0> | 275.3 |
| Al (mp-134) | <1 1 1> | <1 1 1> | 84.3 |
| Al (mp-134) | <1 1 0> | <1 1 0> | 68.8 |
| SiC (mp-7631) | <0 0 1> | <1 0 0> | 292.0 |
| Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 206.5 |
| TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 194.6 |
| C (mp-66) | <1 1 0> | <1 1 1> | 252.9 |
| C (mp-66) | <1 1 1> | <1 0 0> | 340.6 |
| GdScO3 (mp-5690) | <0 1 1> | <1 1 0> | 275.3 |
| TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 275.3 |
| Ni (mp-23) | <1 1 0> | <1 1 0> | 68.8 |
| PbSe (mp-2201) | <1 0 0> | <1 0 0> | 194.6 |
| NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 243.3 |
| SiC (mp-11714) | <0 0 1> | <1 0 0> | 292.0 |
| MgO (mp-1265) | <1 0 0> | <1 0 0> | 243.3 |
| MgO (mp-1265) | <1 1 0> | <1 1 0> | 206.5 |
| TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 340.6 |
| C (mp-66) | <1 0 0> | <1 1 1> | 252.9 |
| GdScO3 (mp-5690) | <1 0 1> | <1 1 1> | 168.6 |
| GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 243.3 |
| Si (mp-149) | <1 0 0> | <1 0 0> | 243.3 |
| CdSe (mp-2691) | <1 0 0> | <1 0 0> | 194.6 |
| WS2 (mp-224) | <1 0 0> | <1 1 0> | 137.6 |
| Mg (mp-153) | <1 1 1> | <1 0 0> | 243.3 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Be5Fe (mp-1025010) | 0.0018 | 0.042 | 2 |
| LuCu5 (mp-580136) | 0.0017 | 0.000 | 2 |
| ZrNi5 (mp-2439) | 0.0023 | 0.001 | 2 |
| ErCu5 (mp-30579) | 0.0048 | 0.000 | 2 |
| HfNi5 (mp-569516) | 0.0084 | 0.014 | 2 |
| GdMgNi4 (mp-977381) | 0.0072 | 0.000 | 3 |
| CeCdNi4 (mp-12006) | 0.0006 | 0.000 | 3 |
| HoCu4Ag (mp-1024987) | 0.0041 | 0.000 | 3 |
| GdCu4Pd (mp-1025013) | 0.0030 | 0.000 | 3 |
| ErInNi4 (mp-1024983) | 0.0081 | 0.000 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points28 |
U Values-- |
PseudopotentialsVASP PAW: Cu_pv Tm_3 |
Final Energy/Atom-4.3611 eV |
Corrected Energy-26.1666 eV
-26.1666 eV = -26.1666 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 103140
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)