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Ce2DyYBi4

Alexandria ALEX

Alex-ID: agm014499191 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ce2DyYBi4
Alex-ID
agm014499191
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
264.93
ų
Cell a
7.8606
Å
Cell b
7.8606
Å
Cell c
7.8606
Å
α angle
131.74
°
β angle
131.74
°
γ angle
70.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2DyYBi4
Ce
2.00 · 25.0%
Dy
1.00 · 12.5%
Y
1.00 · 12.5%
Bi
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0145
eV/atom
Formation energy
-0.8228
eV/atom
Corrected total energy
-45.0408
eV
Raw total energy
-45.0408
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
15.2602
Total magnetisation
1.6924
μB

Additional Information

Prototype ID

ABC2D4_37_spg42

Decomposition

Ce3Dy(YBi3)2 Dy3YBi4 CeBi

Computed at

2025-03-02 05:38:11

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: agm014499191).

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 agm014499191
data_agm014499191
_cell_length_a     7.86065
_cell_length_b     7.86065
_cell_length_c     7.86065
_cell_angle_alpha  131.73943
_cell_angle_beta   131.73943
_cell_angle_gamma  70.64089
_cell_volume       264.93399
_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 0.75000 0.25000 0.50000 1.00000
  Ce2 Ce 0.25000 0.75000 0.50000 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.50000 0.00000 0.50000 1.00000
  Bi2 Bi 0.00000 0.50000 0.50000 1.00000
  Bi3 Bi 0.25040 0.25040 0.00000 1.00000
  Bi4 Bi 0.74960 0.74960 0.00000 1.00000
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