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CeHoF7

Alexandria ALEX

Alex-ID: agm024137180 · Space group: P2_1 (#4)

Basic Information

Formula
CeHoF7
Alex-ID
agm024137180
Elements
3
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
309.79
ų
Cell a
6.2183
Å
Cell b
5.9992
Å
Cell c
8.4841
Å
α angle
90.00
°
β angle
101.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeHoF7
Ce
2.00 · 11.1%
Ho
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0169
eV/atom
Formation energy
-4.2515
eV/atom
Corrected total energy
-117.4393
eV
Raw total energy
-117.4393
eV

Electronic Structure

Indirect band gap
2.2223
eV
Direct band gap
2.2236
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0130
μB

Additional Information

Prototype ID

ABC7_8_spg4

Decomposition

Ce3HoF15 HoF3

Computed at

2024-12-10 19:43:49

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: agm024137180).

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 agm024137180
data_agm024137180
_cell_length_a     6.21827
_cell_length_b     5.99919
_cell_length_c     8.48415
_cell_angle_alpha  90.00000
_cell_angle_beta   101.82131
_cell_angle_gamma  90.00000
_cell_volume       309.78550
_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 0.66003 0.29723 0.19331 1.00000
  Ce2 Ce 0.33997 0.79723 0.80669 1.00000
  Ho1 Ho 0.81258 0.29192 0.72853 1.00000
  Ho2 Ho 0.18742 0.79192 0.27147 1.00000
  F1 F 0.46378 0.11031 0.98461 1.00000
  F2 F 0.53622 0.61031 0.01539 1.00000
  F3 F 0.91126 0.56343 0.26382 1.00000
  F4 F 0.08874 0.06343 0.73618 1.00000
  F5 F 0.92791 0.04266 0.25448 1.00000
  F6 F 0.07209 0.54266 0.74552 1.00000
  F7 F 0.46028 0.02203 0.28612 1.00000
  F8 F 0.53972 0.52203 0.71388 1.00000
  F9 F 0.75469 0.30225 0.46855 1.00000
  F10 F 0.24531 0.80225 0.53145 1.00000
  F11 F 0.85478 0.30266 0.98940 1.00000
  F12 F 0.14522 0.80266 0.01060 1.00000
  F13 F 0.38701 0.49113 0.27146 1.00000
  F14 F 0.61299 0.99113 0.72854 1.00000
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