material
Ca(BC)2
ID:
mp-15607
DOI:
10.17188/1191268
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-0.183 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.145 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. |
Density2.60 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa(BC)2 |
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 MauguinP42/mmc [131] |
Hall-P 4c 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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> | <0 0 1> | 129.3 |
| LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 285.8 |
| LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 122.5 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 43.1 |
| AlN (mp-661) | <1 1 0> | <1 1 0> | 81.7 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 272.9 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 28.7 |
| CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 40.8 |
| CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 202.1 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 158.0 |
| AlN (mp-661) | <1 0 1> | <1 0 1> | 161.2 |
| BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 163.3 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 129.3 |
| GaAs (mp-2534) | <1 1 0> | <1 0 1> | 322.5 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 186.7 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 158.0 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 86.2 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 215.4 |
| GaN (mp-804) | <1 1 0> | <1 1 0> | 122.5 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 287.2 |
| SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 326.6 |
| SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 81.7 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 316.0 |
| SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 163.3 |
| SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 143.6 |
| KCl (mp-23193) | <1 0 0> | <1 0 1> | 290.2 |
| KCl (mp-23193) | <1 1 0> | <1 1 0> | 122.5 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 322.5 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 129.3 |
| DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 272.9 |
| DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 122.5 |
| DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 359.0 |
| DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 258.5 |
| DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 215.4 |
| InAs (mp-20305) | <1 1 0> | <1 0 1> | 161.2 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 322.5 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 186.7 |
| InAs (mp-20305) | <1 1 1> | <1 1 0> | 326.6 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 129.3 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 129.3 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 244.1 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 215.4 |
| CdS (mp-672) | <1 0 0> | <1 0 1> | 290.2 |
| CdS (mp-672) | <1 0 1> | <1 0 0> | 259.8 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 129.3 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 316.0 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 201.1 |
| Te2W (mp-22693) | <0 1 0> | <1 1 0> | 163.3 |
| Te2W (mp-22693) | <1 0 0> | <0 0 1> | 287.2 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 258.5 |
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 |
|---|---|---|---|
| Eu(BC)2 (mp-1079886) | 0.0530 | 0.014 | 3 |
| Nd(BC)2 (mp-1084804) | 0.0776 | 0.132 | 3 |
| Yb(BC)2 (mp-1086653) | 0.0475 | 0.017 | 3 |
| Ce(BC)2 (mp-1087507) | 0.0696 | 0.115 | 3 |
| Pr(BC)2 (mp-1095117) | 0.0785 | 0.130 | 3 |
| CaC4 (mp-1022724) | 0.4425 | 0.330 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: B C Ca_sv |
Final Energy/Atom-6.9486 eV |
Corrected Energy-69.4865 eV
-69.4865 eV = -69.4865 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 166515
- 41788
Submitted by
User remarks:
- High pressure experimental phase
- Calcium boride carbide (1/2/2)
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)