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CeYF7

Alexandria ALEX

Alex-ID: agm024203607 · Space group: P2_1 (#4)

Basic Information

Formula
CeYF7
Alex-ID
agm024203607
Elements
3
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
313.28
ų
Cell a
6.2459
Å
Cell b
6.0226
Å
Cell c
8.5104
Å
α angle
90.00
°
β angle
101.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeYF7
Ce
2.00 · 11.1%
Y
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0180
eV/atom
Formation energy
-4.2333
eV/atom
Corrected total energy
-120.8807
eV
Raw total energy
-120.8807
eV

Electronic Structure

Indirect band gap
2.2291
eV
Direct band gap
2.2303
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0171
μB

Additional Information

Prototype ID

ABC7_8_spg4

Decomposition

Ce3YF15 YF3

Computed at

2024-12-10 19:39:42

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: agm024203607).

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 agm024203607
data_agm024203607
_cell_length_a     6.24591
_cell_length_b     6.02258
_cell_length_c     8.51040
_cell_angle_alpha  90.00000
_cell_angle_beta   101.87358
_cell_angle_gamma  90.00000
_cell_volume       313.28192
_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 0.65837 0.29738 0.19275 1.00000
  Ce2 Ce 0.34163 0.79738 0.80725 1.00000
  Y1 Y 0.81418 0.29191 0.72890 1.00000
  Y2 Y 0.18582 0.79191 0.27110 1.00000
  F1 F 0.46333 0.11229 0.98378 1.00000
  F2 F 0.53667 0.61229 0.01622 1.00000
  F3 F 0.90909 0.56180 0.26435 1.00000
  F4 F 0.09091 0.06180 0.73565 1.00000
  F5 F 0.92359 0.04240 0.25419 1.00000
  F6 F 0.07641 0.54240 0.74581 1.00000
  F7 F 0.45989 0.02307 0.28473 1.00000
  F8 F 0.54011 0.52307 0.71527 1.00000
  F9 F 0.75229 0.30235 0.46738 1.00000
  F10 F 0.24771 0.80235 0.53262 1.00000
  F11 F 0.85462 0.30346 0.99101 1.00000
  F12 F 0.14538 0.80346 0.00899 1.00000
  F13 F 0.38556 0.48894 0.26987 1.00000
  F14 F 0.61444 0.98894 0.73013 1.00000
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