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CeYF7

Alexandria ALEX

Alex-ID: agm024115467 · Space group: P2_1 (#4)

Basic Information

Formula
CeYF7
Alex-ID
agm024115467
Elements
3
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
314.77
ų
Cell a
6.2831
Å
Cell b
6.0194
Å
Cell c
8.5626
Å
α angle
90.00
°
β angle
103.60
°
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
0.0008
eV/atom
Formation energy
-4.2505
eV/atom
Corrected total energy
-121.1905
eV
Raw total energy
-121.1905
eV

Electronic Structure

Indirect band gap
2.2828
eV
Direct band gap
2.2835
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1450
μB

Additional Information

Prototype ID

ABC7_8_spg4

Decomposition

Ce3YF15 YF3

Computed at

2024-12-03 03:44:33

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: agm024115467).

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 agm024115467
data_agm024115467
_cell_length_a     6.28313
_cell_length_b     6.01942
_cell_length_c     8.56260
_cell_angle_alpha  90.00000
_cell_angle_beta   103.59714
_cell_angle_gamma  90.00000
_cell_volume       314.76788
_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 0.31838 0.29644 0.72564 1.00000
  Ce2 Ce 0.68162 0.79644 0.27436 1.00000
  Y1 Y 0.14666 0.29757 0.18398 1.00000
  Y2 Y 0.85334 0.79757 0.81602 1.00000
  F1 F 0.99771 0.05221 0.99772 1.00000
  F2 F 0.00229 0.55221 0.00228 1.00000
  F3 F 0.41448 0.55671 0.25499 1.00000
  F4 F 0.58552 0.05671 0.74501 1.00000
  F5 F 0.41841 0.04169 0.25387 1.00000
  F6 F 0.58159 0.54169 0.74613 1.00000
  F7 F 0.92746 0.05789 0.29169 1.00000
  F8 F 0.07254 0.55789 0.70831 1.00000
  F9 F 0.27119 0.29851 0.46813 1.00000
  F10 F 0.72881 0.79851 0.53187 1.00000
  F11 F 0.36214 0.29907 0.98316 1.00000
  F12 F 0.63786 0.79907 0.01684 1.00000
  F13 F 0.91558 0.52314 0.29050 1.00000
  F14 F 0.08442 0.02314 0.70950 1.00000
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