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CeAsN(O2F)2

Alexandria ALEX

Alex-ID: agm005245207 · Space group: P2_1/m (#11)

Basic Information

Formula
CeAsN(O2F)2
Alex-ID
agm005245207
Elements
5
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
301.50
ų
Cell a
5.9893
Å
Cell b
7.1430
Å
Cell c
7.8773
Å
α angle
63.46
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeAsN(O2F)2
Ce
2.00 · 11.1%
As
2.00 · 11.1%
N
2.00 · 11.1%
O
8.00 · 44.4%
F
4.00 · 22.2%

Energy & Stability

Energy above hull
0.7319
eV/atom
Formation energy
-1.7840
eV/atom
Corrected total energy
-114.5311
eV
Raw total energy
-108.9127
eV

Electronic Structure

Indirect band gap
0.1141
eV
Direct band gap
0.1173
eV
DOS at Fermi level
16.4693
Total magnetisation
7.9030
μB

Additional Information

Prototype ID

ABCD2E4_51_spg11

Decomposition

Ce4F15 N2O CeAsO4F As2O5 NO2

Computed at

2023-05-07 18:42:36.980949

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: agm005245207).

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 agm005245207
data_agm005245207
_cell_length_a     5.98929
_cell_length_b     7.14302
_cell_length_c     7.87732
_cell_angle_alpha  63.46461
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       301.50382
_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 0.25000 0.59109 0.32184 1.00000
  Ce2 Ce 0.75000 0.40891 0.67816 1.00000
  As1 As 0.25000 0.22696 0.04494 1.00000
  As2 As 0.75000 0.77304 0.95506 1.00000
  N1 N 0.25000 0.91159 0.68384 1.00000
  N2 N 0.75000 0.08841 0.31616 1.00000
  O1 O 0.25000 0.96445 0.18955 1.00000
  O2 O 0.75000 0.03555 0.81045 1.00000
  O3 O 0.01746 0.29462 0.90329 1.00000
  O4 O 0.51746 0.70538 0.09671 1.00000
  O5 O 0.98254 0.70538 0.09671 1.00000
  O6 O 0.48254 0.29462 0.90329 1.00000
  O7 O 0.25000 0.35669 0.18146 1.00000
  O8 O 0.75000 0.64331 0.81854 1.00000
  F1 F 0.99978 0.32954 0.49723 1.00000
  F2 F 0.49978 0.67046 0.50277 1.00000
  F3 F 0.00022 0.67046 0.50277 1.00000
  F4 F 0.50022 0.32954 0.49723 1.00000
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