material
CeB2C
ID:
mp-8667
DOI:
10.17188/1311670
Final Magnetic Moment-0.017 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-0.527 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. |
Density6.08 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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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
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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] |
|---|---|---|---|
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 265.1 |
| ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 129.1 |
| ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 189.3 |
| KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 129.1 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 189.3 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 113.6 |
| LiF (mp-1138) | <1 0 0> | <1 1 1> | 134.6 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 189.3 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 113.6 |
| TePb (mp-19717) | <1 0 0> | <1 0 0> | 223.7 |
| TePb (mp-19717) | <1 1 0> | <1 0 0> | 298.2 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 340.8 |
| Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 265.1 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 340.8 |
| Ag (mp-124) | <1 1 0> | <0 0 1> | 189.3 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 113.6 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 151.5 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 37.9 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 37.9 |
| BN (mp-984) | <1 1 0> | <0 0 1> | 265.1 |
| BN (mp-984) | <1 1 1> | <0 0 1> | 302.9 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 113.6 |
| Al (mp-134) | <1 0 0> | <1 1 0> | 129.1 |
| Al (mp-134) | <1 1 0> | <0 0 1> | 189.3 |
| Al (mp-134) | <1 1 1> | <0 0 1> | 113.6 |
| LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 167.3 |
| LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 250.9 |
| LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 149.1 |
| CdTe (mp-406) | <1 0 0> | <1 0 0> | 223.7 |
| CdTe (mp-406) | <1 1 0> | <0 0 1> | 302.9 |
| TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 129.1 |
| TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 298.2 |
| TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 265.1 |
| C (mp-66) | <1 1 1> | <0 0 1> | 151.5 |
| GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 129.1 |
| GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 223.7 |
| GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 223.7 |
| GdScO3 (mp-5690) | <1 1 0> | <1 1 0> | 129.1 |
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 340.8 |
| Mg (mp-153) | <0 0 1> | <0 0 1> | 113.6 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 265.1 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 265.1 |
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 151.5 |
| LaF3 (mp-905) | <1 0 0> | <1 1 0> | 258.3 |
| PbS (mp-21276) | <1 1 1> | <0 0 1> | 265.1 |
| GaP (mp-2490) | <1 1 1> | <0 0 1> | 151.5 |
| GaAs (mp-2534) | <1 0 0> | <1 1 1> | 134.6 |
| GaAs (mp-2534) | <1 1 0> | <0 0 1> | 189.3 |
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 265.1 |
| GaN (mp-804) | <0 0 1> | <1 0 1> | 250.9 |
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 |
|---|---|---|---|
| ThB2C (mp-2997) | 0.0486 | 0.000 | 3 |
| UB2C (mp-11332) | 0.1802 | 0.051 | 3 |
| PuB2C (mp-1095228) | 0.3340 | 0.272 | 3 |
| NpB2C (mp-1095351) | 0.1735 | 0.019 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: B C Ce |
Final Energy/Atom-7.6561 eV |
Corrected Energy-91.8729 eV
-91.8729 eV = -91.8729 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 40164
- 603065
Submitted by
User remarks:
- Cerium boride carbide (1/2/1)
- High pressure experimental phase
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)