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LaNdCoCl

Alexandria ALEX

Alex-ID: agm005201791 · Space group: R3m (#160)

Basic Information

Formula
LaNdCoCl
Alex-ID
agm005201791
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
105.32
ų
Cell a
3.9611
Å
Cell b
3.9610
Å
Cell c
8.0808
Å
α angle
90.01
°
β angle
104.17
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNdCoCl
La
1.00 · 25.0%
Nd
1.00 · 25.0%
Co
1.00 · 25.0%
Cl
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0587
eV/atom
Formation energy
-1.0040
eV/atom
Corrected total energy
-22.0933
eV
Raw total energy
-22.0933
eV

Electronic Structure

Indirect band gap
0.0437
eV
Direct band gap
0.4369
eV
DOS at Fermi level
1.4553
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1534_spg160

Decomposition

La3CoCl3 Nd2Co2Cl La2Co2Cl Nd

Computed at

2022-07-10 10:50:49.982056

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: agm005201791).

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 agm005201791
data_agm005201791
_cell_length_a     3.96107
_cell_length_b     3.96103
_cell_length_c     8.08082
_cell_angle_alpha  90.00697
_cell_angle_beta   104.17141
_cell_angle_gamma  120.00352
_cell_volume       105.31579
_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 0.50817 0.15196 0.67520 1.00000
  Nd1 Nd 0.10518 0.95054 0.07113 1.00000
  Co1 Co 0.30265 0.54926 0.86710 1.00000
  Cl1 Cl 0.96190 0.37903 0.35623 1.00000
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