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CeHfF7

Alexandria ALEX

Alex-ID: agm005244293 · Space group: P2_1 (#4)

Basic Information

Formula
CeHfF7
Alex-ID
agm005244293
Elements
3
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
311.10
ų
Cell a
5.9358
Å
Cell b
6.2942
Å
Cell c
8.5333
Å
α angle
77.37
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeHfF7
Ce
2.00 · 11.1%
Hf
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-4.2787
eV/atom
Corrected total energy
-128.6792
eV
Raw total energy
-128.6792
eV

Electronic Structure

Indirect band gap
0.1431
eV
Direct band gap
0.1445
eV
DOS at Fermi level
12.9170
Total magnetisation
2.0001
μB

Additional Information

Prototype ID

ABC7_8_spg4

Decomposition

CeHfF7

Computed at

2023-05-07 14:12:08.462770

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: agm005244293).

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 agm005244293
data_agm005244293
_cell_length_a     5.93579
_cell_length_b     6.29424
_cell_length_c     8.53332
_cell_angle_alpha  77.36818
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       311.09938
_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 0.69941 0.34127 0.68794 1.00000
  Ce2 Ce 0.19941 0.65873 0.31206 1.00000
  Hf1 Hf 0.70831 0.18891 0.22305 1.00000
  Hf2 Hf 0.20831 0.81109 0.77695 1.00000
  F1 F 0.88943 0.55436 0.47867 1.00000
  F2 F 0.38943 0.44564 0.52133 1.00000
  F3 F 0.44084 0.04671 0.76873 1.00000
  F4 F 0.94084 0.95329 0.23127 1.00000
  F5 F 0.97277 0.04742 0.75595 1.00000
  F6 F 0.47277 0.95258 0.24405 1.00000
  F7 F 0.97998 0.57309 0.79071 1.00000
  F8 F 0.47998 0.42691 0.20929 1.00000
  F9 F 0.70197 0.23415 0.98330 1.00000
  F10 F 0.20197 0.76585 0.01670 1.00000
  F11 F 0.71613 0.14404 0.46320 1.00000
  F12 F 0.21613 0.85596 0.53680 1.00000
  F13 F 0.46753 0.60133 0.79114 1.00000
  F14 F 0.96753 0.39867 0.20886 1.00000
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