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Ce(Y2Er)6

Alexandria ALEX

Alex-ID: agm006114726 · Space group: R-3m (#166)

Basic Information

Formula
Ce(Y2Er)6
Alex-ID
agm006114726
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
627.44
ų
Cell a
8.6568
Å
Cell b
8.6568
Å
Cell c
8.6568
Å
α angle
98.06
°
β angle
98.06
°
γ angle
98.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(Y2Er)6
Ce
1.00 · 5.3%
Y
12.00 · 63.2%
Er
6.00 · 31.6%

Energy & Stability

Energy above hull
0.1522
eV/atom
Formation energy
0.1462
eV/atom
Corrected total energy
-108.0896
eV
Raw total energy
-108.0896
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
35.1074
Total magnetisation
-1.5250
μB

Additional Information

Prototype ID

AB6C12_25_spg166

Decomposition

YEr5 Y5Er Ce

Computed at

2023-08-30 04:21:53.286025

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: agm006114726).

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 agm006114726
data_agm006114726
_cell_length_a     8.65677
_cell_length_b     8.65677
_cell_length_c     8.65677
_cell_angle_alpha  98.06474
_cell_angle_beta   98.06475
_cell_angle_gamma  98.06474
_cell_volume       627.44172
_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 0.00000 0.00000 1.00000
  Y1 Y 0.59146 0.16765 0.59149 1.00000
  Y2 Y 0.16765 0.59149 0.59146 1.00000
  Y3 Y 0.59149 0.59146 0.16765 1.00000
  Y4 Y 0.40854 0.83235 0.40851 1.00000
  Y5 Y 0.83235 0.40851 0.40854 1.00000
  Y6 Y 0.40851 0.40854 0.83235 1.00000
  Y7 Y 0.26280 0.99995 0.73721 1.00000
  Y8 Y 0.26279 0.73720 0.00005 1.00000
  Y9 Y 0.00005 0.26279 0.73720 1.00000
  Y10 Y 0.73720 0.00005 0.26279 1.00000
  Y11 Y 0.73721 0.26280 0.99995 1.00000
  Y12 Y 0.99995 0.73721 0.26280 1.00000
  Er1 Er 0.13955 0.13943 0.40715 1.00000
  Er2 Er 0.86057 0.59285 0.86045 1.00000
  Er3 Er 0.59285 0.86045 0.86057 1.00000
  Er4 Er 0.86045 0.86057 0.59285 1.00000
  Er5 Er 0.13943 0.40715 0.13955 1.00000
  Er6 Er 0.40715 0.13955 0.13943 1.00000
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