material
Hf2Cd
ID:
mp-1018156
DOI:
10.17188/1350208
Final Magnetic Moment-0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom-0.066 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. |
Density11.80 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/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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%)
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| C (mp-48) | <1 0 0> | <1 0 0> | 241.6 |
| C (mp-48) | <1 0 1> | <0 0 1> | 161.5 |
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 129.2 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 290.7 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 140.0 |
| GaAs (mp-2534) | <1 1 0> | <0 0 1> | 226.1 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 193.8 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 193.8 |
| SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 236.9 |
| SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 258.4 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 43.1 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 215.3 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 281.9 |
| DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 269.2 |
| DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 226.1 |
| DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 290.7 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 183.0 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 140.0 |
| ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 226.1 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 86.1 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 161.5 |
| Te2W (mp-22693) | <0 0 1> | <1 1 1> | 173.9 |
| Te2W (mp-22693) | <0 1 1> | <0 0 1> | 226.1 |
| C (mp-48) | <0 0 1> | <0 0 1> | 140.0 |
| C (mp-48) | <1 1 0> | <1 0 0> | 201.3 |
| C (mp-48) | <1 1 1> | <1 0 0> | 201.3 |
| CdWO4 (mp-19387) | <0 1 0> | <1 0 1> | 208.4 |
| CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 269.2 |
| CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 269.2 |
| CdWO4 (mp-19387) | <1 1 1> | <1 0 1> | 250.1 |
| TePb (mp-19717) | <1 1 0> | <0 0 1> | 301.5 |
| TePb (mp-19717) | <1 1 1> | <1 1 0> | 227.8 |
| LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 215.3 |
| LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 236.9 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 172.3 |
| AlN (mp-661) | <1 0 0> | <1 0 1> | 125.0 |
| Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 227.8 |
| Te2Mo (mp-602) | <1 0 1> | <1 0 1> | 291.8 |
| Ni (mp-23) | <1 1 0> | <1 0 1> | 208.4 |
| AlN (mp-661) | <1 0 1> | <1 1 1> | 231.8 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 193.8 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 269.2 |
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 258.4 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 290.7 |
| SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 284.7 |
| SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 173.9 |
| MoS2 (mp-1434) | <1 0 1> | <0 0 1> | 140.0 |
| Al (mp-134) | <1 0 0> | <0 0 1> | 86.1 |
| Al (mp-134) | <1 1 1> | <0 0 1> | 226.1 |
| LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 269.2 |
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 |
|---|---|---|---|
| TmF3 (mp-865194) | 0.1086 | 0.000 | 2 |
| Li3Ag (mp-976408) | 0.1085 | 0.000 | 2 |
| Si3Ag (mp-978524) | 0.1126 | 0.533 | 2 |
| Hf2Ag (mp-13155) | 0.0742 | 0.000 | 2 |
| K3Mo (mp-973974) | 0.1125 | 1.162 | 2 |
| AlCuPt2 (mp-12550) | 0.1104 | 0.000 | 3 |
| MnSbRh2 (mp-571163) | 0.1171 | 0.050 | 3 |
| CoSnRh2 (mp-1018085) | 0.1313 | 0.059 | 3 |
| CrSnRh2 (mp-1018066) | 0.1097 | 0.000 | 3 |
| GaCuPt2 (mp-644280) | 0.1226 | 0.000 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points95 |
U Values-- |
PseudopotentialsVASP PAW: Hf_pv Cd |
Final Energy/Atom-7.0067 eV |
Corrected Energy-21.0202 eV
-21.0202 eV = -21.0202 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
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User remarks:
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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)