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CeNd3(YBi2)4

Alexandria ALEX

Alex-ID: agm062804656 · Space group: R-3m (#166)

Basic Information

Formula
CeNd3(YBi2)4
Alex-ID
agm062804656
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
531.83
ų
Cell a
9.0869
Å
Cell b
9.0869
Å
Cell c
9.0869
Å
α angle
60.11
°
β angle
60.11
°
γ angle
60.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNd3(YBi2)4
Ce
1.00 · 6.3%
Nd
3.00 · 18.8%
Y
4.00 · 25.0%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0032
eV/atom
Formation energy
-0.9025
eV/atom
Corrected total energy
-91.5913
eV
Raw total energy
-91.5913
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0448
Total magnetisation
0.7605
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

CeY5Bi6 CeNd5Bi6 YBi

Computed at

2025-01-03 20:31:24

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: agm062804656).

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 agm062804656
data_agm062804656
_cell_length_a     9.08692
_cell_length_b     9.08692
_cell_length_c     9.08692
_cell_angle_alpha  60.10580
_cell_angle_beta   60.10580
_cell_angle_gamma  60.10580
_cell_volume       531.83229
_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
  Nd1 Nd 0.00000 0.50000 0.50000 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  Y3 Y 0.50000 0.00000 0.00000 1.00000
  Y4 Y 0.00000 0.50000 0.00000 1.00000
  Bi1 Bi 0.74825 0.24637 0.74825 1.00000
  Bi2 Bi 0.24637 0.74825 0.74825 1.00000
  Bi3 Bi 0.75274 0.75274 0.75274 1.00000
  Bi4 Bi 0.74825 0.74825 0.24637 1.00000
  Bi5 Bi 0.25175 0.25175 0.75363 1.00000
  Bi6 Bi 0.24726 0.24726 0.24726 1.00000
  Bi7 Bi 0.75363 0.25175 0.25175 1.00000
  Bi8 Bi 0.25175 0.75363 0.25175 1.00000
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