material
La2C2Cl
ID:
mp-567694
DOI:
10.17188/1273994
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 OrderingNon-magnetic |
Formation Energy / Atom-1.053 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. |
Density5.29 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
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 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> | <1 0 0> | 258.5 |
| AlN (mp-661) | <0 0 1> | <1 0 0> | 258.5 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 172.3 |
| AlN (mp-661) | <1 0 1> | <1 0 1> | 299.9 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 258.5 |
| GaAs (mp-2534) | <1 0 0> | <1 0 1> | 299.9 |
| BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 224.9 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 255.2 |
| SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 150.0 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 255.2 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 229.8 |
| SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 150.0 |
| KCl (mp-23193) | <1 1 0> | <1 0 1> | 224.9 |
| GaN (mp-804) | <0 0 1> | <1 0 -1> | 322.8 |
| InAs (mp-20305) | <1 1 0> | <1 0 1> | 224.9 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 299.9 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 258.5 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 201.1 |
| CdS (mp-672) | <0 0 1> | <1 0 0> | 316.0 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 63.8 |
| CdS (mp-672) | <1 1 0> | <1 0 0> | 201.1 |
| CdS (mp-672) | <1 1 1> | <1 0 0> | 258.5 |
| CdS (mp-672) | <1 0 0> | <1 0 0> | 28.7 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 201.1 |
| Te2W (mp-22693) | <0 0 1> | <1 0 1> | 224.9 |
| Te2W (mp-22693) | <1 0 0> | <0 0 1> | 191.4 |
| Te2W (mp-22693) | <0 1 0> | <1 0 0> | 316.0 |
| Te2W (mp-22693) | <0 1 1> | <1 0 1> | 299.9 |
| YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 258.5 |
| YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 316.0 |
| Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 319.0 |
| Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 287.2 |
| Ag (mp-124) | <1 1 0> | <1 0 1> | 75.0 |
| Ag (mp-124) | <1 0 0> | <1 0 0> | 86.2 |
| GaSe (mp-1943) | <0 0 1> | <1 0 0> | 201.1 |
| BN (mp-984) | <0 0 1> | <1 0 0> | 86.2 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 191.4 |
| BN (mp-984) | <1 0 1> | <1 0 0> | 229.8 |
| BN (mp-984) | <1 1 0> | <1 0 -1> | 64.6 |
| BN (mp-984) | <1 1 1> | <1 0 0> | 172.3 |
| LiNbO3 (mp-3731) | <1 0 1> | <0 1 1> | 237.3 |
| Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 316.0 |
| Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 127.6 |
| Bi2Se3 (mp-541837) | <1 0 1> | <1 0 0> | 258.5 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 319.0 |
| LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 258.5 |
| LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 229.8 |
| CdTe (mp-406) | <1 1 0> | <1 0 0> | 258.5 |
| Al (mp-134) | <1 0 0> | <1 0 0> | 258.5 |
| LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 127.6 |
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 |
|---|---|---|---|
| Ce2C2Cl (mp-1078814) | 0.2139 | 0.000 | 3 |
| K2Se2N (mp-1078456) | 0.7073 | 0.901 | 3 |
| Sr(ClO)2 (mp-1091380) | 0.6160 | 0.293 | 3 |
| LuH2ClO2 (mp-976349) | 0.7208 | 0.000 | 4 |
| LuH2ClO2 (mp-1095529) | 0.7471 | 0.001 | 4 |
| LaO3 (mp-684706) | 0.6213 | 0.499 | 2 |
| Yb2S3 (mp-684680) | 0.6318 | 0.113 | 2 |
| BaC2 (mp-10293) | 0.6756 | 0.085 | 2 |
| NaN3 (mp-22777) | 0.6209 | 1.237 | 2 |
| KO2 (mp-21325) | 0.5041 | 0.054 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La C Cl |
Final Energy/Atom-6.9728 eV |
Corrected Energy-69.7278 eV
-69.7278 eV = -69.7278 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 419171
Submitted by
User remarks:
- High pressure experimental phase
- Dilanthanum dicarbide chloride
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)