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Ce2TeNF

Alexandria ALEX

Alex-ID: agm020271484 · Space group: C2/m (#12)

Basic Information

Formula
Ce2TeNF
Alex-ID
agm020271484
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
221.74
ų
Cell a
6.9419
Å
Cell b
6.9419
Å
Cell c
9.7599
Å
α angle
59.04
°
β angle
120.96
°
γ angle
145.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2TeNF
Ce
4.00 · 40.0%
Te
2.00 · 20.0%
N
2.00 · 20.0%
F
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0082
eV/atom
Formation energy
-2.3207
eV/atom
Corrected total energy
-71.9723
eV
Raw total energy
-71.9723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
21.7411
Total magnetisation
4.0360
μB

Additional Information

Prototype ID

ABCD2_6_spg12

Decomposition

Ce4Te3N2 Ce2NF3

Computed at

2025-01-21 07:22:04

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: agm020271484).

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 agm020271484
data_agm020271484
_cell_length_a     6.94193
_cell_length_b     6.94193
_cell_length_c     9.75986
_cell_angle_alpha  59.03808
_cell_angle_beta   120.96192
_cell_angle_gamma  145.99273
_cell_volume       221.74391
_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 0.45245 0.54755 0.68820 1.00000
  Ce2 Ce 0.54755 0.45245 0.31180 1.00000
  Ce3 Ce 0.84858 0.15142 0.92422 1.00000
  Ce4 Ce 0.15142 0.84858 0.07578 1.00000
  Te1 Te 0.82461 0.17539 0.36880 1.00000
  Te2 Te 0.17539 0.82461 0.63120 1.00000
  N1 N 0.03108 0.96892 0.17404 1.00000
  N2 N 0.96892 0.03108 0.82596 1.00000
  F1 F 0.34151 0.65849 0.06493 1.00000
  F2 F 0.65849 0.34151 0.93507 1.00000
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