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CeDyF7

Alexandria ALEX

Alex-ID: agm024271120 · Space group: P2_1 (#4)

Basic Information

Formula
CeDyF7
Alex-ID
agm024271120
Elements
3
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
312.83
ų
Cell a
6.0111
Å
Cell b
6.2683
Å
Cell c
8.5410
Å
α angle
76.42
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeDyF7
Ce
2.00 · 11.1%
Dy
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-4.2672
eV/atom
Corrected total energy
-117.7727
eV
Raw total energy
-117.7727
eV

Electronic Structure

Indirect band gap
2.2774
eV
Direct band gap
2.2781
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1444
μB

Additional Information

Prototype ID

ABC7_8_spg4

Decomposition

Ce3DyF15 DyF3

Computed at

2024-11-09 19:28:38.980366

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: agm024271120).

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 agm024271120
data_agm024271120
_cell_length_a     6.01114
_cell_length_b     6.26827
_cell_length_c     8.54103
_cell_angle_alpha  76.42137
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       312.82596
_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 0.70366 0.18151 0.22592 1.00000
  Ce2 Ce 0.20366 0.81849 0.77408 1.00000
  Dy1 Dy 0.70253 0.35354 0.68391 1.00000
  Dy2 Dy 0.20253 0.64646 0.31609 1.00000
  F1 F 0.94825 0.50167 0.49784 1.00000
  F2 F 0.44825 0.49833 0.50216 1.00000
  F3 F 0.44188 0.08766 0.75505 1.00000
  F4 F 0.94188 0.91234 0.24495 1.00000
  F5 F 0.95675 0.08089 0.75417 1.00000
  F6 F 0.45675 0.91911 0.24583 1.00000
  F7 F 0.94274 0.57116 0.79178 1.00000
  F8 F 0.44274 0.42884 0.20822 1.00000
  F9 F 0.70118 0.22924 0.96778 1.00000
  F10 F 0.20118 0.77076 0.03222 1.00000
  F11 F 0.70023 0.13764 0.48428 1.00000
  F12 F 0.20023 0.86236 0.51572 1.00000
  F13 F 0.47914 0.58595 0.78981 1.00000
  F14 F 0.97914 0.41405 0.21019 1.00000
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