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CeY5Er12

Alexandria ALEX

Alex-ID: agm006058729 · Space group: Cmmm (#65)

Basic Information

Formula
CeY5Er12
Alex-ID
agm006058729
Elements
3
Sites
18
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
559.51
ų
Cell a
14.9572
Å
Cell b
10.5866
Å
Cell c
4.9923
Å
α angle
90.00
°
β angle
90.00
°
γ angle
45.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeY5Er12
Ce
1.00 · 5.6%
Y
5.00 · 27.8%
Er
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0421
eV/atom
Formation energy
0.0364
eV/atom
Corrected total energy
-92.3489
eV
Raw total energy
-92.3489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
28.1827
Total magnetisation
1.1220
μB

Additional Information

Prototype ID

AB5C12_39_spg65

Decomposition

YEr5 Y5Er Ce

Computed at

2023-08-10 22:59:56.844226

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: agm006058729).

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 agm006058729
data_agm006058729
_cell_length_a     14.95716
_cell_length_b     10.58657
_cell_length_c     4.99231
_cell_angle_alpha  89.99962
_cell_angle_beta   89.99946
_cell_angle_gamma  45.05554
_cell_volume       559.51453
_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 0.50000 0.00000 0.50000 1.00000
  Y2 Y 0.16529 0.66942 0.50000 1.00000
  Y3 Y 0.83471 0.33059 0.50000 1.00000
  Y4 Y 0.66686 0.66629 0.00000 1.00000
  Y5 Y 0.33315 0.33372 1.00000 1.00000
  Er1 Er 0.83369 0.00000 0.50017 1.00000
  Er2 Er 0.16631 0.00000 0.49983 1.00000
  Er3 Er 0.66829 0.00000 0.00018 1.00000
  Er4 Er 0.33171 0.00000 0.99982 1.00000
  Er5 Er 0.33453 0.66666 0.99991 1.00000
  Er6 Er 0.99882 0.66666 0.00009 1.00000
  Er7 Er 0.00119 0.33334 0.99991 1.00000
  Er8 Er 0.66548 0.33334 0.00009 1.00000
  Er9 Er 0.50151 0.33196 0.50009 1.00000
  Er10 Er 0.83346 0.66805 0.50009 1.00000
  Er11 Er 0.16654 0.33196 0.49991 1.00000
  Er12 Er 0.49850 0.66805 0.49991 1.00000
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