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CeAg4F10

Alexandria ALEX

Alex-ID: agm005995782 · Space group: I4/m (#87)

Basic Information

Formula
CeAg4F10
Alex-ID
agm005995782
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
222.49
ų
Cell a
5.5876
Å
Cell b
6.9009
Å
Cell c
6.9010
Å
α angle
80.57
°
β angle
66.12
°
γ angle
66.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeAg4F10
Ce
1.00 · 6.7%
Ag
4.00 · 26.7%
F
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0262
eV/atom
Formation energy
-2.2542
eV/atom
Corrected total energy
-65.3580
eV
Raw total energy
-65.3580
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0201
eV
DOS at Fermi level
5.6152
Total magnetisation
2.0976
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

Ag2F3 CeAgF5 AgF2

Computed at

2023-08-08 03:50:07.685034

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: agm005995782).

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 agm005995782
data_agm005995782
_cell_length_a     5.58763
_cell_length_b     6.90095
_cell_length_c     6.90095
_cell_angle_alpha  80.56670
_cell_angle_beta   66.11864
_cell_angle_gamma  66.11861
_cell_volume       222.48658
_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 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.40956 0.78406 0.39683 1.00000
  Ag2 Ag 0.80638 0.60317 0.78406 1.00000
  Ag3 Ag 0.19362 0.39683 0.21594 1.00000
  Ag4 Ag 0.59044 0.21594 0.60317 1.00000
  F1 F 0.25000 0.50000 0.50000 1.00000
  F2 F 0.64053 0.29001 0.94971 1.00000
  F3 F 0.06946 0.05029 0.29001 1.00000
  F4 F 0.40976 0.94971 0.70999 1.00000
  F5 F 0.88025 0.70999 0.05029 1.00000
  F6 F 0.35947 0.70999 0.05029 1.00000
  F7 F 0.75000 0.50000 0.50000 1.00000
  F8 F 0.11975 0.29001 0.94971 1.00000
  F9 F 0.59024 0.05029 0.29001 1.00000
  F10 F 0.93054 0.94971 0.70999 1.00000
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