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LaCeEr6

Alexandria ALEX

Alex-ID: agm005809954 · Space group: C2/m (#12)

Basic Information

Formula
LaCeEr6
Alex-ID
agm005809954
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
251.17
ų
Cell a
6.5852
Å
Cell b
6.4398
Å
Cell c
7.4160
Å
α angle
115.28
°
β angle
65.02
°
γ angle
89.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCeEr6
La
1.00 · 12.5%
Ce
1.00 · 12.5%
Er
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2162
eV/atom
Formation energy
0.2130
eV/atom
Corrected total energy
-36.5347
eV
Raw total energy
-36.5347
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
16.0219
Total magnetisation
1.3982
μB

Additional Information

Prototype ID

ABC6_226_spg12

Decomposition

Er Ce LaEr2

Computed at

2023-07-25 00:24:14.784540

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: agm005809954).

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 agm005809954
data_agm005809954
_cell_length_a     6.58524
_cell_length_b     6.43981
_cell_length_c     7.41596
_cell_angle_alpha  115.28097
_cell_angle_beta   65.01603
_cell_angle_gamma  89.77953
_cell_volume       251.16747
_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 0.00000 1.00000
  Ce1 Ce 0.00000 0.50000 0.00000 1.00000
  Er1 Er 0.08678 0.73026 0.46147 1.00000
  Er2 Er 0.56079 0.76001 0.52023 1.00000
  Er3 Er 0.43921 0.23999 0.47977 1.00000
  Er4 Er 0.91322 0.26974 0.53853 1.00000
  Er5 Er 0.50073 0.74784 0.00079 1.00000
  Er6 Er 0.49927 0.25216 0.99921 1.00000
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