material
VN
ID:
mp-1018027
DOI:
10.17188/1350109
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-1.355 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. |
Density6.24 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 MauguinP6m2 [187] |
HallP 6 2 |
Point Group6m2 |
Crystal Systemhexagonal |
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 1> | <0 0 1> | 163.2 |
| C (mp-48) | <1 1 0> | <1 1 1> | 170.2 |
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 26.1 |
| LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 72.7 |
| LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 125.9 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 26.1 |
| AlN (mp-661) | <1 0 0> | <1 1 1> | 113.5 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 71.8 |
| AlN (mp-661) | <1 1 1> | <1 0 0> | 29.1 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 208.9 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 43.6 |
| CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 109.1 |
| C (mp-48) | <0 0 1> | <0 0 1> | 45.7 |
| C (mp-48) | <1 0 0> | <1 0 0> | 138.1 |
| C (mp-48) | <1 1 1> | <1 0 0> | 174.5 |
| LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 72.7 |
| LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 125.9 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 109.1 |
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 65.4 |
| GaAs (mp-2534) | <1 1 0> | <1 1 0> | 188.9 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 58.7 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 244.3 |
| BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 228.4 |
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 202.3 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 84.9 |
| SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 163.7 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 175.9 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 145.4 |
| SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 254.0 |
| KCl (mp-23193) | <1 0 0> | <1 0 1> | 166.1 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 228.4 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 202.3 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 127.0 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 43.6 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 160.0 |
| DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 188.9 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 109.1 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 123.6 |
| DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 138.1 |
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 189.0 |
| InAs (mp-20305) | <1 1 0> | <1 0 0> | 269.0 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 202.3 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 26.1 |
| MoS2 (mp-1434) | <1 0 0> | <1 1 0> | 201.5 |
| MoS2 (mp-1434) | <1 0 1> | <1 1 0> | 201.5 |
| MoS2 (mp-1434) | <1 1 0> | <1 0 0> | 116.3 |
| MoS2 (mp-1434) | <1 1 1> | <1 0 0> | 116.3 |
| Al (mp-134) | <1 0 0> | <1 0 0> | 65.4 |
| Al (mp-134) | <1 1 0> | <0 0 1> | 163.2 |
| Al (mp-134) | <1 1 1> | <0 0 1> | 84.9 |
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 |
|---|---|---|---|
| RhN (mp-1009732) | 0.0302 | 0.890 | 2 |
| CrC (mp-1018050) | 0.0120 | 0.077 | 2 |
| PtC (mp-1009648) | 0.0315 | 1.563 | 2 |
| MoC (mp-2305) | 0.0155 | 0.002 | 2 |
| WC (mp-1894) | 0.0304 | 0.000 | 2 |
| LiNbS2 (mp-7936) | 0.5377 | 0.000 | 3 |
| FeWN2 (mp-29076) | 0.4853 | 0.000 | 3 |
| Ca3SiBr2 (mp-567974) | 0.5803 | 0.254 | 3 |
| LiNbSe2 (mp-1025496) | 0.5088 | 0.000 | 3 |
| NaNbS2 (mp-7937) | 0.6301 | 0.000 | 3 |
| Xe (mp-979286) | 0.7160 | 0.006 | 1 |
| Na (mp-999501) | 0.7070 | 0.129 | 1 |
| Li (mp-604313) | 0.4601 | 0.282 | 1 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points105 |
U Values-- |
PseudopotentialsVASP PAW: V_pv N |
Final Energy/Atom-9.8704 eV |
Corrected Energy-19.7407 eV
-19.7407 eV = -19.7407 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
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User remarks:
- new ICSD batch
- MP user submission
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)