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Ce2(DyIn)3

Alexandria ALEX

Alex-ID: agm003328107 · Space group: C2/m (#12)

Basic Information

Formula
Ce2(DyIn)3
Alex-ID
agm003328107
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
219.93
ų
Cell a
3.6092
Å
Cell b
5.4534
Å
Cell c
11.6157
Å
α angle
77.02
°
β angle
81.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2(DyIn)3
Ce
2.00 · 25.0%
Dy
3.00 · 37.5%
In
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0296
eV/atom
Formation energy
-0.3146
eV/atom
Corrected total energy
-36.5050
eV
Raw total energy
-36.5050
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
11.3312
Total magnetisation
0.5949
μB

Additional Information

Prototype ID

A2B3C3_128_spg71

Decomposition

Dy5In3 Ce2In DyIn

Computed at

2022-01-22 19:59:33.323322

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: agm003328107).

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 agm003328107
data_agm003328107
_cell_length_a     3.60924
_cell_length_b     5.45342
_cell_length_c     11.61568
_cell_angle_alpha  77.02409
_cell_angle_beta   81.05324
_cell_angle_gamma  89.99714
_cell_volume       219.93450
_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 0.75792 0.81416 0.48461 1.00000
  Ce2 Ce 0.24208 0.18584 0.51539 1.00000
  Dy1 Dy 0.87799 0.47392 0.24407 1.00000
  Dy2 Dy 0.12201 0.52608 0.75593 1.00000
  Dy3 Dy 0.00000 0.00000 0.00000 1.00000
  In1 In 0.38017 0.98852 0.23987 1.00000
  In2 In 0.50000 0.50000 0.00000 1.00000
  In3 In 0.61983 0.01148 0.76013 1.00000
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