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CeDy2ThBi4

Alexandria ALEX

Alex-ID: agm026245263 · Space group: Imma (#74)

Basic Information

Formula
CeDy2ThBi4
Alex-ID
agm026245263
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
529.22
ų
Cell a
9.0787
Å
Cell b
9.0787
Å
Cell c
9.0787
Å
α angle
119.89
°
β angle
120.09
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeDy2ThBi4
Ce
2.00 · 12.5%
Dy
4.00 · 25.0%
Th
2.00 · 12.5%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0009
eV/atom
Formation energy
-0.7785
eV/atom
Corrected total energy
-88.6307
eV
Raw total energy
-88.6307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
17.9088
Total magnetisation
2.0688
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

CeThBi2 Dy5ThBi6 Ce2ThBi3

Computed at

2025-01-04 01:52:02

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: agm026245263).

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 agm026245263
data_agm026245263
_cell_length_a     9.07868
_cell_length_b     9.07868
_cell_length_c     9.07868
_cell_angle_alpha  119.88752
_cell_angle_beta   120.08778
_cell_angle_gamma  90.02148
_cell_volume       529.21531
_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 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.00000 0.50000 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.50000 0.00000 0.50000 1.00000
  Dy3 Dy 0.00000 0.50000 0.00000 1.00000
  Dy4 Dy 0.00000 0.00000 0.50000 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Th2 Th 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.24728 0.24190 0.49462 1.00000
  Bi2 Bi 0.24728 0.75266 0.00538 1.00000
  Bi3 Bi 0.75272 0.24734 0.99462 1.00000
  Bi4 Bi 0.75272 0.75810 0.50538 1.00000
  Bi5 Bi 0.75857 0.75273 0.00584 1.00000
  Bi6 Bi 0.24688 0.75273 0.49416 1.00000
  Bi7 Bi 0.75312 0.24727 0.50584 1.00000
  Bi8 Bi 0.24143 0.24727 0.99416 1.00000
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