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CeYEr6

Alexandria ALEX

Alex-ID: agm005759326 · Space group: P-1 (#2)

Basic Information

Formula
CeYEr6
Alex-ID
agm005759326
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
250.33
ų
Cell a
6.7023
Å
Cell b
6.4504
Å
Cell c
6.9245
Å
α angle
76.57
°
β angle
59.98
°
γ angle
89.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeYEr6
Ce
1.00 · 12.5%
Y
1.00 · 12.5%
Er
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2323
eV/atom
Formation energy
0.2274
eV/atom
Corrected total energy
-37.9546
eV
Raw total energy
-37.9546
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
16.5455
Total magnetisation
-1.7478
μB

Additional Information

Prototype ID

ABC6_724_spg2

Decomposition

YEr15 YEr5 Ce

Computed at

2023-07-25 09:17:51.929910

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: agm005759326).

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 agm005759326
data_agm005759326
_cell_length_a     6.70231
_cell_length_b     6.45037
_cell_length_c     6.92455
_cell_angle_alpha  76.57059
_cell_angle_beta   59.98131
_cell_angle_gamma  89.08583
_cell_volume       250.32890
_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
  Ce1 Ce 0.00000 0.50000 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.09206 0.76608 0.48085 1.00000
  Er2 Er 0.57167 0.72848 0.52479 1.00000
  Er3 Er 0.42833 0.27152 0.47521 1.00000
  Er4 Er 0.90794 0.23392 0.51915 1.00000
  Er5 Er 0.54851 0.74907 0.00046 1.00000
  Er6 Er 0.45149 0.25093 0.99954 1.00000
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