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LaScCCl

Alexandria ALEX

Alex-ID: agm005217079 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
LaScCCl
Alex-ID
agm005217079
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
182.64
ų
Cell a
3.8674
Å
Cell b
3.8674
Å
Cell c
14.2761
Å
α angle
82.22
°
β angle
82.22
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaScCCl
La
2.00 · 25.0%
Sc
2.00 · 25.0%
C
2.00 · 25.0%
Cl
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1671
eV/atom
Formation energy
-1.1041
eV/atom
Corrected total energy
-52.3062
eV
Raw total energy
-52.3062
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.9507
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

ABCD_1526_spg166

Decomposition

La2CCl Sc2C La4C2Cl5

Computed at

2022-07-10 10:18:48.720607

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005217079).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005217079
data_agm005217079
_cell_length_a     3.86741
_cell_length_b     3.86741
_cell_length_c     14.27613
_cell_angle_alpha  82.21535
_cell_angle_beta   82.21535
_cell_angle_gamma  60.00000
_cell_volume       182.64294
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  La1 La 0.07987 0.07987 0.76039 1.00000
  La2 La 0.92013 0.92013 0.23961 1.00000
  Sc1 Sc 0.68931 0.68931 0.93208 1.00000
  Sc2 Sc 0.31069 0.31069 0.06792 1.00000
  C1 C 0.62706 0.62706 0.11882 1.00000
  C2 C 0.37294 0.37294 0.88118 1.00000
  Cl1 Cl 0.79067 0.79067 0.62798 1.00000
  Cl2 Cl 0.20933 0.20933 0.37202 1.00000
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