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LaCeF7

Alexandria ALEX

Alex-ID: agm024133101 · Space group: P2_1/m (#11)

Basic Information

Formula
LaCeF7
Alex-ID
agm024133101
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
350.39
ų
Cell a
6.2492
Å
Cell b
6.5028
Å
Cell c
8.8579
Å
α angle
76.76
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCeF7
La
2.00 · 11.1%
Ce
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0007
eV/atom
Formation energy
-4.2816
eV/atom
Corrected total energy
-118.6799
eV
Raw total energy
-118.6799
eV

Electronic Structure

Indirect band gap
2.4853
eV
Direct band gap
2.4860
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1591
μB

Additional Information

Prototype ID

ABC7_80_spg2

Decomposition

LaCe3F15 LaF3

Computed at

2024-11-01 19:13:52.216842

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: agm024133101).

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 agm024133101
data_agm024133101
_cell_length_a     6.24924
_cell_length_b     6.50284
_cell_length_c     8.85786
_cell_angle_alpha  76.75786
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       350.39297
_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
  La1 La 0.70283 0.84776 0.18800 1.00000
  La2 La 0.20283 0.15224 0.81200 1.00000
  Ce1 Ce 0.70349 0.68528 0.72514 1.00000
  Ce2 Ce 0.20349 0.31472 0.27486 1.00000
  F1 F 0.94934 0.00161 0.99816 1.00000
  F2 F 0.44934 0.99839 0.00184 1.00000
  F3 F 0.43791 0.56985 0.25558 1.00000
  F4 F 0.93791 0.43015 0.74442 1.00000
  F5 F 0.96219 0.56408 0.25533 1.00000
  F6 F 0.46219 0.43592 0.74467 1.00000
  F7 F 0.95220 0.07631 0.29398 1.00000
  F8 F 0.45220 0.92369 0.70602 1.00000
  F9 F 0.70214 0.72541 0.47570 1.00000
  F10 F 0.20214 0.27459 0.52430 1.00000
  F11 F 0.70169 0.64127 0.97445 1.00000
  F12 F 0.20169 0.35873 0.02555 1.00000
  F13 F 0.46459 0.08628 0.29315 1.00000
  F14 F 0.96459 0.91372 0.70685 1.00000
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