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Ce3DyIn4

Alexandria ALEX

Alex-ID: agm017014402 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ce3DyIn4
Alex-ID
agm017014402
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
217.62
ų
Cell a
4.8389
Å
Cell b
5.7779
Å
Cell c
8.9360
Å
α angle
79.17
°
β angle
74.63
°
γ angle
65.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3DyIn4
Ce
3.00 · 37.5%
Dy
1.00 · 12.5%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0085
eV/atom
Formation energy
-0.3663
eV/atom
Corrected total energy
-36.4145
eV
Raw total energy
-36.4145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
18.0709
Total magnetisation
3.6891
μB

Additional Information

Prototype ID

AB3C4_370_spg12

Decomposition

Ce3DyIn4

Computed at

2025-03-05 04:38:34

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: agm017014402).

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 agm017014402
data_agm017014402
_cell_length_a     4.83890
_cell_length_b     5.77793
_cell_length_c     8.93602
_cell_angle_alpha  79.16574
_cell_angle_beta   74.63023
_cell_angle_gamma  65.06518
_cell_volume       217.61823
_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
  Ce2 Ce 0.49881 0.76134 0.23852 1.00000
  Ce3 Ce 0.50119 0.23866 0.76148 1.00000
  Dy1 Dy 0.00000 0.50000 0.50000 1.00000
  In1 In 0.74618 0.12726 0.37954 1.00000
  In2 In 0.24505 0.37838 0.13079 1.00000
  In3 In 0.25382 0.87274 0.62046 1.00000
  In4 In 0.75495 0.62162 0.86921 1.00000
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