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Ce2Dy2Bi3

Alexandria ALEX

Alex-ID: agm009200537 · Space group: I2_13 (#199)

Basic Information

Formula
Ce2Dy2Bi3
Alex-ID
agm009200537
Elements
3
Sites
14
Space group
I2_13 (#199)
Crystal system
cubic
Volume
431.53
ų
Cell a
8.2454
Å
Cell b
8.2454
Å
Cell c
8.2454
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Dy2Bi3
Ce
4.00 · 28.6%
Dy
4.00 · 28.6%
Bi
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0351
eV/atom
Formation energy
-0.7036
eV/atom
Corrected total energy
-75.2862
eV
Raw total energy
-75.2862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
36.4404
Total magnetisation
6.6315
μB

Additional Information

Prototype ID

A2B2C3_92_spg199

Decomposition

CeDyBi2 CeDyBi

Computed at

2024-05-03 16:26:32.312535

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: agm009200537).

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 agm009200537
data_agm009200537
_cell_length_a     8.24539
_cell_length_b     8.24539
_cell_length_c     8.24539
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       431.53077
_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 0.15735 0.50000 0.00000 1.00000
  Ce2 Ce 0.34265 0.34265 0.34265 1.00000
  Ce3 Ce 0.00000 0.15735 0.50000 1.00000
  Ce4 Ce 0.50000 0.00000 0.15735 1.00000
  Dy1 Dy 0.86053 0.86053 0.86053 1.00000
  Dy2 Dy 0.63947 0.50000 0.00000 1.00000
  Dy3 Dy 0.00000 0.63947 0.50000 1.00000
  Dy4 Dy 0.50000 0.00000 0.63947 1.00000
  Bi1 Bi 0.75000 0.38580 0.63580 1.00000
  Bi2 Bi 0.25000 0.11420 0.86420 1.00000
  Bi3 Bi 0.11420 0.86420 0.25000 1.00000
  Bi4 Bi 0.38580 0.63580 0.75000 1.00000
  Bi5 Bi 0.63580 0.75000 0.38580 1.00000
  Bi6 Bi 0.86420 0.25000 0.11420 1.00000
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