material
TmCd2
ID:
mp-11311
DOI:
10.17188/1187731
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-0.290 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. |
Density9.03 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 MauguinP6/mmm [191] |
Hall-P 6 2 |
Point Group6/mmm |
Crystal Systemhexagonal |
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
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> | <1 1 0> | 263.0 |
| LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 298.5 |
| AlN (mp-661) | <0 0 1> | <1 0 1> | 135.7 |
| AlN (mp-661) | <1 0 0> | <1 0 1> | 108.5 |
| AlN (mp-661) | <1 0 1> | <1 0 0> | 185.6 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 135.0 |
| AlN (mp-661) | <1 1 1> | <1 1 1> | 144.5 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 244.2 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 217.1 |
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 148.8 |
| GaAs (mp-2534) | <1 0 0> | <1 1 1> | 289.0 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 320.5 |
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 276.3 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 63.8 |
| GaN (mp-804) | <1 0 0> | <1 1 1> | 252.9 |
| GaN (mp-804) | <1 0 1> | <1 0 0> | 151.8 |
| GaN (mp-804) | <1 1 0> | <1 1 1> | 325.2 |
| GaN (mp-804) | <1 1 1> | <1 0 0> | 151.8 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 21.3 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 84.4 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 106.3 |
| SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 144.5 |
| SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 204.5 |
| KCl (mp-23193) | <1 0 0> | <1 0 0> | 320.5 |
| KCl (mp-23193) | <1 1 1> | <1 0 1> | 217.1 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 189.9 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 352.7 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 269.9 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 286.8 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 168.7 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 189.9 |
| DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 217.1 |
| InAs (mp-20305) | <1 0 0> | <1 1 0> | 146.1 |
| InAs (mp-20305) | <1 1 0> | <1 1 0> | 263.0 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 63.8 |
| ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 289.0 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 219.3 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 67.5 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 85.0 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 63.8 |
| CdS (mp-672) | <1 0 0> | <1 1 1> | 180.7 |
| CdS (mp-672) | <1 0 1> | <1 1 0> | 263.0 |
| CdS (mp-672) | <1 1 0> | <1 0 0> | 337.4 |
| CdS (mp-672) | <1 1 1> | <1 0 0> | 320.5 |
| LiF (mp-1138) | <1 0 0> | <1 1 1> | 289.0 |
| LiF (mp-1138) | <1 1 0> | <1 1 0> | 263.0 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 85.0 |
| Te2W (mp-22693) | <0 0 1> | <1 0 0> | 84.4 |
| Te2W (mp-22693) | <0 1 0> | <1 1 0> | 204.5 |
| Te2W (mp-22693) | <0 1 1> | <1 1 0> | 58.4 |
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 |
|---|---|---|---|
| ErHg2 (mp-11369) | 0.0477 | 0.016 | 2 |
| ErCd2 (mp-11296) | 0.0361 | 0.000 | 2 |
| SmCd2 (mp-30495) | 0.0116 | 0.000 | 2 |
| SrH2 (mp-23759) | 0.0139 | 0.044 | 2 |
| LaCd2 (mp-12055) | 0.0390 | 0.000 | 2 |
| CaHgPb (mp-20879) | 0.5401 | 0.099 | 3 |
| MnNiGe (mp-583202) | 0.5545 | 0.324 | 3 |
| YbHgPb (mp-571493) | 0.4265 | 0.099 | 3 |
| CeTlCd (mp-1018668) | 0.0732 | 0.018 | 3 |
| LiAlPt (mp-1025063) | 0.4593 | 0.096 | 3 |
| Pu (mp-582819) | 0.6429 | 0.193 | 1 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points65 |
U Values-- |
PseudopotentialsVASP PAW: Cd Tm_3 |
Final Energy/Atom-2.3933 eV |
Corrected Energy-7.1798 eV
-7.1798 eV = -7.1798 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
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)