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La2CeAg6

Alexandria ALEX

Alex-ID: agm017130618 · Space group: R-3m (#166)

Basic Information

Formula
La2CeAg6
Alex-ID
agm017130618
Elements
3
Sites
9
Space group
R-3m (#166)
Crystal system
trigonal
Volume
217.43
ų
Cell a
6.0132
Å
Cell b
6.0132
Å
Cell c
6.0132
Å
α angle
89.87
°
β angle
89.87
°
γ angle
89.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2CeAg6
La
2.00 · 22.2%
Ce
1.00 · 11.1%
Ag
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0160
eV/atom
Formation energy
-0.2341
eV/atom
Corrected total energy
-35.0032
eV
Raw total energy
-35.0032
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
13.4119
Total magnetisation
1.8568
μB

Additional Information

Prototype ID

AB2C6_172_spg148

Decomposition

LaAg2 CeAg2

Computed at

2024-09-25 10:09:05.337154

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: agm017130618).

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 agm017130618
data_agm017130618
_cell_length_a     6.01319
_cell_length_b     6.01319
_cell_length_c     6.01319
_cell_angle_alpha  89.87400
_cell_angle_beta   89.87400
_cell_angle_gamma  89.87400
_cell_volume       217.42598
_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 0.66852 0.66852 0.66852 1.00000
  La2 La 0.33148 0.33148 0.33148 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.16627 0.50000 0.83373 1.00000
  Ag2 Ag 0.83373 0.16627 0.50000 1.00000
  Ag3 Ag 0.83373 0.50000 0.16627 1.00000
  Ag4 Ag 0.50000 0.16627 0.83373 1.00000
  Ag5 Ag 0.16627 0.83373 0.50000 1.00000
  Ag6 Ag 0.50000 0.83373 0.16627 1.00000
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