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Ce4DyI8

Alexandria ALEX

Alex-ID: agm098008501 · Space group: P-3m1 (#164)

Basic Information

Formula
Ce4DyI8
Alex-ID
agm098008501
Elements
3
Sites
13
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
477.21
ų
Cell a
8.1407
Å
Cell b
8.2281
Å
Cell c
8.2282
Å
α angle
59.98
°
β angle
90.03
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4DyI8
Ce
4.00 · 30.8%
Dy
1.00 · 7.7%
I
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0784
eV/atom
Formation energy
-1.0747
eV/atom
Corrected total energy
-54.7109
eV
Raw total energy
-54.7109
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
24.5086
Total magnetisation
6.2683
μB

Additional Information

Prototype ID

AB4C8_84_spg12

Decomposition

DyI3 Ce CeI2

Computed at

2025-06-16 04:24:06

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: agm098008501).

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 agm098008501
data_agm098008501
_cell_length_a     8.14067
_cell_length_b     8.22807
_cell_length_c     8.22818
_cell_angle_alpha  59.98105
_cell_angle_beta   90.02500
_cell_angle_gamma  90.02686
_cell_volume       477.20963
_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 0.00002 0.99998 0.00003 1.00000
  Ce2 Ce 0.99996 0.49998 0.00002 1.00000
  Ce3 Ce 0.00002 0.50010 0.50001 1.00000
  Ce4 Ce 1.00000 0.99994 0.49998 1.00000
  Dy1 Dy 0.50001 0.00002 0.99989 1.00000
  I1 I 0.27281 0.83087 0.83088 1.00000
  I2 I 0.27304 0.33845 0.83105 1.00000
  I3 I 0.26476 0.33349 0.33351 1.00000
  I4 I 0.27310 0.83108 0.33840 1.00000
  I5 I 0.72705 0.16898 0.66155 1.00000
  I6 I 0.73514 0.66650 0.66656 1.00000
  I7 I 0.72696 0.66157 0.16900 1.00000
  I8 I 0.72714 0.16905 0.16912 1.00000
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