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Ce2NF3

Alexandria ALEX

Alex-ID: agm005753917 · Space group: C2/m (#12)

Basic Information

Formula
Ce2NF3
Alex-ID
agm005753917
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
192.26
ų
Cell a
4.0177
Å
Cell b
7.1615
Å
Cell c
9.1383
Å
α angle
49.72
°
β angle
77.30
°
γ angle
73.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2NF3
Ce
4.00 · 33.3%
N
2.00 · 16.7%
F
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.4511
eV/atom
Corrected total energy
-89.5770
eV
Raw total energy
-89.5770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
23.7873
Total magnetisation
4.0184
μB

Additional Information

Prototype ID

AB2C3_1099_spg12

Decomposition

Ce2NF3

Computed at

2023-08-24 00:32:41.312831

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: agm005753917).

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 agm005753917
data_agm005753917
_cell_length_a     4.01772
_cell_length_b     7.16147
_cell_length_c     9.13829
_cell_angle_alpha  49.71715
_cell_angle_beta   77.30102
_cell_angle_gamma  73.70938
_cell_volume       192.26350
_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 0.87887 0.39406 0.84820 1.00000
  Ce2 Ce 0.12113 0.60594 0.15180 1.00000
  Ce3 Ce 0.60481 0.17891 0.61146 1.00000
  Ce4 Ce 0.39519 0.82109 0.38854 1.00000
  N1 N 0.43391 0.43881 0.69337 1.00000
  N2 N 0.56609 0.56119 0.30663 1.00000
  F1 F 0.06714 0.03783 0.82789 1.00000
  F2 F 0.93286 0.96217 0.17211 1.00000
  F3 F 0.69682 0.69154 0.91482 1.00000
  F4 F 0.30318 0.30846 0.08518 1.00000
  F5 F 0.81011 0.83846 0.54132 1.00000
  F6 F 0.18989 0.16154 0.45868 1.00000
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