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CeMnF7

Alexandria ALEX

Alex-ID: agm024265133 · Space group: P2_1 (#4)

Basic Information

Formula
CeMnF7
Alex-ID
agm024265133
Elements
3
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
273.22
ų
Cell a
5.7459
Å
Cell b
5.9779
Å
Cell c
8.1253
Å
α angle
78.22
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeMnF7
Ce
2.00 · 11.1%
Mn
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0014
eV/atom
Formation energy
-3.5008
eV/atom
Corrected total energy
-113.1090
eV
Raw total energy
-109.7473
eV

Electronic Structure

Indirect band gap
1.1653
eV
Direct band gap
1.2585
eV
DOS at Fermi level
-0.0062
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC7_8_spg4

Decomposition

MnF3 CeF4

Computed at

2024-09-26 05:23:11.679535

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: agm024265133).

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 agm024265133
data_agm024265133
_cell_length_a     5.74592
_cell_length_b     5.97789
_cell_length_c     8.12529
_cell_angle_alpha  78.22164
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       273.21534
_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 0.69834 0.83697 0.19774 1.00000
  Ce2 Ce 0.19834 0.16303 0.80226 1.00000
  Mn1 Mn 0.70761 0.69004 0.72693 1.00000
  Mn2 Mn 0.20761 0.30996 0.27307 1.00000
  F1 F 0.87245 0.05709 0.98078 1.00000
  F2 F 0.37245 0.94291 0.01922 1.00000
  F3 F 0.43115 0.55439 0.26458 1.00000
  F4 F 0.93115 0.44561 0.73542 1.00000
  F5 F 0.95542 0.57032 0.25152 1.00000
  F6 F 0.45542 0.42968 0.74848 1.00000
  F7 F 0.99739 0.05998 0.29170 1.00000
  F8 F 0.49739 0.94002 0.70830 1.00000
  F9 F 0.70232 0.72545 0.49247 1.00000
  F10 F 0.20232 0.27455 0.50753 1.00000
  F11 F 0.70898 0.64285 0.96117 1.00000
  F12 F 0.20898 0.35715 0.03883 1.00000
  F13 F 0.50273 0.09756 0.28642 1.00000
  F14 F 0.00273 0.90244 0.71358 1.00000
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