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CeDyFe

Alexandria ALEX

Alex-ID: agm005652456 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
CeDyFe
Alex-ID
agm005652456
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
286.85
ų
Cell a
3.6882
Å
Cell b
6.0381
Å
Cell c
12.8805
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeDyFe
Ce
4.00 · 33.3%
Dy
4.00 · 33.3%
Fe
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0504
eV/atom
Formation energy
-0.0817
eV/atom
Corrected total energy
-76.9812
eV
Raw total energy
-76.9812
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
17.9560
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC_8924_spg62

Decomposition

CeDy2Fe CeFe

Computed at

2023-06-17 07:42:29.739252

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: agm005652456).

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 agm005652456
data_agm005652456
_cell_length_a     3.68819
_cell_length_b     6.03813
_cell_length_c     12.88047
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       286.84542
_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 0.75000 0.62378 0.35270 1.00000
  Ce2 Ce 0.75000 0.12378 0.14730 1.00000
  Ce3 Ce 0.25000 0.87622 0.85270 1.00000
  Ce4 Ce 0.25000 0.37622 0.64730 1.00000
  Dy1 Dy 0.75000 0.86894 0.59912 1.00000
  Dy2 Dy 0.75000 0.36894 0.90088 1.00000
  Dy3 Dy 0.25000 0.63106 0.09912 1.00000
  Dy4 Dy 0.25000 0.13106 0.40088 1.00000
  Fe1 Fe 0.25000 0.64283 0.46363 1.00000
  Fe2 Fe 0.75000 0.35717 0.53637 1.00000
  Fe3 Fe 0.75000 0.85717 0.96363 1.00000
  Fe4 Fe 0.25000 0.14283 0.03637 1.00000
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