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CeDy3InFe

Alexandria ALEX

Alex-ID: agm024274967 · Space group: Immm (#71)

Basic Information

Formula
CeDy3InFe
Alex-ID
agm024274967
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
307.62
ų
Cell a
8.9001
Å
Cell b
8.9001
Å
Cell c
8.9001
Å
α angle
142.27
°
β angle
133.89
°
γ angle
61.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeDy3InFe
Ce
2.00 · 16.7%
Dy
6.00 · 50.0%
In
2.00 · 16.7%
Fe
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0046
eV/atom
Formation energy
-0.2355
eV/atom
Corrected total energy
-64.7814
eV
Raw total energy
-64.7814
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
11.1589
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_309_spg2

Decomposition

Dy5In3 CeDy2Fe CeFe

Computed at

2024-12-31 03:31:24

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: agm024274967).

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 agm024274967
data_agm024274967
_cell_length_a     8.90007
_cell_length_b     8.90007
_cell_length_c     8.90007
_cell_angle_alpha  142.26745
_cell_angle_beta   133.88904
_cell_angle_gamma  61.04386
_cell_volume       307.62216
_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 0.78797 1.00000 0.78797 1.00000
  Ce2 Ce 0.21203 0.00000 0.21203 1.00000
  Dy1 Dy 0.31542 0.81542 0.50000 1.00000
  Dy2 Dy 0.86033 0.61556 0.24477 1.00000
  Dy3 Dy 0.37080 0.61556 0.75523 1.00000
  Dy4 Dy 0.62920 0.38444 0.24477 1.00000
  Dy5 Dy 0.13967 0.38444 0.75523 1.00000
  Dy6 Dy 0.68458 0.18458 0.50000 1.00000
  In1 In 0.80244 0.80244 0.00000 1.00000
  In2 In 0.19756 0.19756 0.00000 1.00000
  Fe1 Fe 0.50000 0.76985 0.26985 1.00000
  Fe2 Fe 0.50000 0.23015 0.73015 1.00000
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