material
ThCu2
ID:
mp-1377
DOI:
10.17188/1189745
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-0.206 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. |
Density10.28 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) | <1 0 1> | <0 0 1> | 218.0 |
| AlN (mp-661) | <0 0 1> | <1 0 0> | 76.1 |
| AlN (mp-661) | <1 0 0> | <1 0 1> | 158.5 |
| AlN (mp-661) | <1 0 1> | <1 0 0> | 137.0 |
| AlN (mp-661) | <1 1 0> | <1 0 1> | 113.2 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 218.0 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 150.9 |
| CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 125.0 |
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 50.3 |
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 197.9 |
| GaAs (mp-2534) | <1 1 0> | <0 0 1> | 335.4 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 218.0 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 201.2 |
| BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 271.8 |
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 67.1 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 117.4 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 137.0 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 251.5 |
| GaN (mp-804) | <1 1 0> | <1 0 1> | 113.2 |
| GaN (mp-804) | <1 1 1> | <1 0 1> | 339.7 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 67.1 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 113.2 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 243.6 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 197.9 |
| SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 268.3 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 201.2 |
| KCl (mp-23193) | <1 1 0> | <1 0 0> | 274.1 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 67.1 |
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 218.0 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 197.9 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 213.2 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 274.1 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 274.1 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 258.8 |
| DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 213.2 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 268.3 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 67.1 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 197.9 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 218.0 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 228.4 |
| KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 93.8 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 117.4 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 201.2 |
| CdS (mp-672) | <1 1 0> | <1 0 0> | 152.3 |
| CdS (mp-672) | <1 1 1> | <1 0 0> | 258.8 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 228.4 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 117.4 |
| Te2W (mp-22693) | <0 0 1> | <1 0 0> | 106.6 |
| Te2W (mp-22693) | <0 1 1> | <1 0 0> | 228.4 |
| YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 158.5 |
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 |
|---|---|---|---|
| SrHg2 (mp-11472) | 0.0584 | 0.003 | 2 |
| ThZn2 (mp-7496) | 0.0047 | 0.000 | 2 |
| NdAg2 (mp-567891) | 0.2059 | 0.000 | 2 |
| CeO2 (mp-1018659) | 0.2210 | 0.443 | 2 |
| BaHg2 (mp-11267) | 0.1500 | 0.000 | 2 |
| SmZnIn (mp-981699) | 0.0570 | 0.000 | 3 |
| NdPbAu (mp-1018825) | 0.0072 | 0.032 | 3 |
| SmTlZn (mp-1019256) | 0.0497 | 0.009 | 3 |
| PrPbAu (mp-1018896) | 0.0575 | 0.016 | 3 |
| BaLiSi (mp-9950) | 0.0232 | 0.145 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points50 |
U Values-- |
PseudopotentialsVASP PAW: Cu_pv Th |
Final Energy/Atom-5.4092 eV |
Corrected Energy-16.2277 eV
-16.2277 eV = -16.2277 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 15442
- 629363
- 103124
- 629358
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)