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La2Ce2Ge2Cl3

Alexandria ALEX

Alex-ID: agm004487286 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
La2Ce2Ge2Cl3
Alex-ID
agm004487286
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
245.45
ų
Cell a
5.0979
Å
Cell b
5.0979
Å
Cell c
10.1090
Å
α angle
104.60
°
β angle
104.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Ce2Ge2Cl3
La
2.00 · 22.2%
Ce
2.00 · 22.2%
Ge
2.00 · 22.2%
Cl
3.00 · 33.3%

Energy & Stability

Energy above hull
0.3928
eV/atom
Formation energy
-1.2852
eV/atom
Corrected total energy
-46.2855
eV
Raw total energy
-46.2855
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0158
eV
DOS at Fermi level
10.8219
Total magnetisation
0.9160
μB

Additional Information

Prototype ID

A2B2C2D3_9_spg139

Decomposition

La2GeCl2 Ce2Ge Ce4Ge3 LaCl3

Computed at

2022-06-17 04:47:29.101091

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: agm004487286).

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 agm004487286
data_agm004487286
_cell_length_a     5.09789
_cell_length_b     5.09789
_cell_length_c     10.10898
_cell_angle_alpha  104.60458
_cell_angle_beta   104.60458
_cell_angle_gamma  90.00000
_cell_volume       245.44642
_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 0.16116 0.16116 0.32231 1.00000
  La2 La 0.83884 0.83884 0.67769 1.00000
  Ce1 Ce 0.50000 0.00000 0.00000 1.00000
  Ce2 Ce 0.00000 0.50000 0.00000 1.00000
  Ge1 Ge 0.59684 0.59684 0.19368 1.00000
  Ge2 Ge 0.40316 0.40316 0.80632 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
  Cl2 Cl 0.25000 0.75000 0.50000 1.00000
  Cl3 Cl 0.75000 0.25000 0.50000 1.00000
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