Navigation

HEAS Data Platform · Materials Science Database

CeDyFe

Alexandria ALEX

Alex-ID: agm013819902 · Space group: P2_1 (#4)

Basic Information

Formula
CeDyFe
Alex-ID
agm013819902
Elements
3
Sites
6
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
145.16
ų
Cell a
3.8747
Å
Cell b
5.9893
Å
Cell c
6.7340
Å
α angle
68.26
°
β angle
90.03
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeDyFe
Ce
2.00 · 33.3%
Dy
2.00 · 33.3%
Fe
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0588
eV/atom
Formation energy
-0.0733
eV/atom
Corrected total energy
-38.4404
eV
Raw total energy
-38.4404
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0511
eV
DOS at Fermi level
7.9515
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_520_spg12

Decomposition

CeDy2Fe CeFe

Computed at

2025-04-16 00:54:20

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: agm013819902).

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 agm013819902
data_agm013819902
_cell_length_a     3.87472
_cell_length_b     5.98932
_cell_length_c     6.73398
_cell_angle_alpha  68.25733
_cell_angle_beta   90.02603
_cell_angle_gamma  89.98436
_cell_volume       145.15695
_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 0.96436 0.24204 0.38021 1.00000
  Ce2 Ce 0.46374 0.26688 0.79306 1.00000
  Dy1 Dy 0.91790 0.70877 0.88088 1.00000
  Dy2 Dy 0.41857 0.80015 0.29237 1.00000
  Fe1 Fe 0.40198 0.37280 0.16209 1.00000
  Fe2 Fe 0.90173 0.13609 0.01128 1.00000
Get direct link