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CeDyF7

Alexandria ALEX

Alex-ID: agm024180502 · Space group: P2_1 (#4)

Basic Information

Formula
CeDyF7
Alex-ID
agm024180502
Elements
3
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
312.65
ų
Cell a
6.2360
Å
Cell b
6.0228
Å
Cell c
8.5054
Å
α angle
90.00
°
β angle
101.84
°
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
0.0210
eV/atom
Formation energy
-4.2475
eV/atom
Corrected total energy
-117.4181
eV
Raw total energy
-117.4181
eV

Electronic Structure

Indirect band gap
2.2177
eV
Direct band gap
2.2187
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0203
μB

Additional Information

Prototype ID

ABC7_8_spg4

Decomposition

Ce3DyF15 DyF3

Computed at

2024-12-05 04:37:43

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: agm024180502).

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 agm024180502
data_agm024180502
_cell_length_a     6.23598
_cell_length_b     6.02279
_cell_length_c     8.50544
_cell_angle_alpha  90.00000
_cell_angle_beta   101.84011
_cell_angle_gamma  90.00000
_cell_volume       312.65138
_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 0.65893 0.29730 0.69310 1.00000
  Ce2 Ce 0.34107 0.79730 0.30690 1.00000
  Dy1 Dy 0.81368 0.29232 0.22853 1.00000
  Dy2 Dy 0.18632 0.79232 0.77147 1.00000
  F1 F 0.46664 0.10607 0.48558 1.00000
  F2 F 0.53336 0.60607 0.51442 1.00000
  F3 F 0.90937 0.56272 0.76264 1.00000
  F4 F 0.09063 0.06272 0.23736 1.00000
  F5 F 0.92360 0.04142 0.75343 1.00000
  F6 F 0.07640 0.54142 0.24657 1.00000
  F7 F 0.45739 0.02635 0.78657 1.00000
  F8 F 0.54261 0.52635 0.21343 1.00000
  F9 F 0.75586 0.30226 0.96755 1.00000
  F10 F 0.24414 0.80226 0.03245 1.00000
  F11 F 0.85420 0.30290 0.49016 1.00000
  F12 F 0.14580 0.80290 0.50984 1.00000
  F13 F 0.38841 0.49229 0.77211 1.00000
  F14 F 0.61159 0.99229 0.22789 1.00000
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