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La(Ce3Ga4)2

Alexandria ALEX

Alex-ID: agm072950758 · Space group: P-1 (#2)

Basic Information

Formula
La(Ce3Ga4)2
Alex-ID
agm072950758
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
352.06
ų
Cell a
5.7387
Å
Cell b
8.1283
Å
Cell c
8.2256
Å
α angle
70.97
°
β angle
76.24
°
γ angle
83.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(Ce3Ga4)2
La
1.00 · 6.7%
Ce
6.00 · 40.0%
Ga
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0984
eV/atom
Formation energy
-0.4445
eV/atom
Corrected total energy
-71.4322
eV
Raw total energy
-71.4322
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
27.4215
Total magnetisation
3.7703
μB

Additional Information

Prototype ID

AB6C8_413_spg2

Decomposition

CeGa LaGa2

Computed at

2024-10-06 09:03:40.737547

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: agm072950758).

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 agm072950758
data_agm072950758
_cell_length_a     5.73873
_cell_length_b     8.12834
_cell_length_c     8.22561
_cell_angle_alpha  70.97413
_cell_angle_beta   76.24225
_cell_angle_gamma  83.50310
_cell_volume       352.06183
_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 0.00000 0.00000 0.50000 1.00000
  Ce1 Ce 0.57718 0.34531 0.47103 1.00000
  Ce2 Ce 0.28296 0.92696 0.08003 1.00000
  Ce3 Ce 0.69406 0.57145 0.80898 1.00000
  Ce4 Ce 0.42282 0.65469 0.52897 1.00000
  Ce5 Ce 0.71704 0.07304 0.91997 1.00000
  Ce6 Ce 0.30594 0.42855 0.19102 1.00000
  Ga1 Ga 0.75571 0.66995 0.14315 1.00000
  Ga2 Ga 0.24429 0.33005 0.85685 1.00000
  Ga3 Ga 0.45413 0.95984 0.68852 1.00000
  Ga4 Ga 0.87251 0.28115 0.13575 1.00000
  Ga5 Ga 0.96237 0.66127 0.40020 1.00000
  Ga6 Ga 0.54587 0.04016 0.31148 1.00000
  Ga7 Ga 0.12749 0.71885 0.86425 1.00000
  Ga8 Ga 0.03763 0.33873 0.59980 1.00000
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