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Ce2DyIn3

Alexandria ALEX

Alex-ID: agm017477366 · Space group: Cmmm (#65)

Basic Information

Formula
Ce2DyIn3
Alex-ID
agm017477366
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
326.45
ų
Cell a
7.6989
Å
Cell b
7.6989
Å
Cell c
9.1663
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2DyIn3
Ce
4.00 · 33.3%
Dy
2.00 · 16.7%
In
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0102
eV/atom
Formation energy
-0.3729
eV/atom
Corrected total energy
-54.0356
eV
Raw total energy
-54.0356
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
26.1565
Total magnetisation
4.7505
μB

Additional Information

Prototype ID

AB2C3_1210_spg12

Decomposition

Ce3DyIn4 DyIn

Computed at

2025-02-07 06:53:57

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: agm017477366).

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 agm017477366
data_agm017477366
_cell_length_a     7.69892
_cell_length_b     7.69892
_cell_length_c     9.16631
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.06998
_cell_volume       326.44723
_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 0.50000 1.00000
  Ce2 Ce 0.50000 0.50000 0.00000 1.00000
  Ce3 Ce 0.83648 0.16352 0.00000 1.00000
  Ce4 Ce 0.16352 0.83648 0.00000 1.00000
  Dy1 Dy 0.83373 0.16627 0.50000 1.00000
  Dy2 Dy 0.16627 0.83373 0.50000 1.00000
  In1 In 0.33096 0.66904 0.25382 1.00000
  In2 In 0.00000 0.00000 0.74484 1.00000
  In3 In 0.66904 0.33096 0.74618 1.00000
  In4 In 0.33096 0.66904 0.74618 1.00000
  In5 In 0.66904 0.33096 0.25382 1.00000
  In6 In 0.00000 0.00000 0.25516 1.00000
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