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CeNd3(YBi3)2

Alexandria ALEX

Alex-ID: agm024731467 · Space group: C2/m (#12)

Basic Information

Formula
CeNd3(YBi3)2
Alex-ID
agm024731467
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
404.11
ų
Cell a
7.9059
Å
Cell b
7.9059
Å
Cell c
7.9198
Å
α angle
80.41
°
β angle
99.59
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNd3(YBi3)2
Ce
1.00 · 8.3%
Nd
3.00 · 25.0%
Y
2.00 · 16.7%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-0.9061
eV/atom
Corrected total energy
-67.3364
eV
Raw total energy
-67.3364
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0343
eV
DOS at Fermi level
6.6224
Total magnetisation
0.7144
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

CeY5Bi6 CeNd5Bi6

Computed at

2024-12-20 17:47:41

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: agm024731467).

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 agm024731467
data_agm024731467
_cell_length_a     7.90586
_cell_length_b     7.90586
_cell_length_c     7.91980
_cell_angle_alpha  80.41420
_cell_angle_beta   99.58580
_cell_angle_gamma  59.97849
_cell_volume       404.11136
_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 0.16539 0.16539 0.50000 1.00000
  Nd2 Nd 0.83461 0.83461 0.50000 1.00000
  Nd3 Nd 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.33296 0.33296 0.00000 1.00000
  Y2 Y 0.66704 0.66704 0.00000 1.00000
  Bi1 Bi 0.41725 0.91850 0.24426 1.00000
  Bi2 Bi 0.25518 0.74482 0.75777 1.00000
  Bi3 Bi 0.58275 0.08150 0.75574 1.00000
  Bi4 Bi 0.08150 0.58275 0.24426 1.00000
  Bi5 Bi 0.74482 0.25518 0.24223 1.00000
  Bi6 Bi 0.91850 0.41725 0.75574 1.00000
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