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Ce4Te6N

Alexandria ALEX

Alex-ID: agm030541671 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
Ce4Te6N
Alex-ID
agm030541671
Elements
3
Sites
22
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
643.16
ų
Cell a
9.8302
Å
Cell b
9.8302
Å
Cell c
7.6854
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Te6N
Ce
8.00 · 36.4%
Te
12.00 · 54.5%
N
2.00 · 9.1%

Energy & Stability

Energy above hull
0.0154
eV/atom
Formation energy
-1.3632
eV/atom
Corrected total energy
-131.0671
eV
Raw total energy
-131.0671
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.0438
Total magnetisation
2.5231
μB

Additional Information

Prototype ID

AB4C6_8_spg186

Decomposition

Ce2Te3 CeTe2 Ce2TeN2

Computed at

2024-08-25 00:05:31.728484

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: agm030541671).

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 agm030541671
data_agm030541671
_cell_length_a     9.83019
_cell_length_b     9.83019
_cell_length_c     7.68539
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       643.16196
_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 0.33333 0.66667 0.43609 1.00000
  Ce2 Ce 0.66667 0.33333 0.93609 1.00000
  Ce3 Ce 0.20308 0.79692 0.83522 1.00000
  Ce4 Ce 0.59384 0.79692 0.83522 1.00000
  Ce5 Ce 0.20308 0.40616 0.83522 1.00000
  Ce6 Ce 0.79692 0.20308 0.33522 1.00000
  Ce7 Ce 0.40616 0.20308 0.33522 1.00000
  Ce8 Ce 0.79692 0.59384 0.33522 1.00000
  Te1 Te 0.13240 0.86760 0.46133 1.00000
  Te2 Te 0.73521 0.86760 0.46133 1.00000
  Te3 Te 0.13240 0.26479 0.46133 1.00000
  Te4 Te 0.86760 0.13240 0.96133 1.00000
  Te5 Te 0.26479 0.13240 0.96133 1.00000
  Te6 Te 0.86760 0.73521 0.96133 1.00000
  Te7 Te 0.53221 0.46779 0.63959 1.00000
  Te8 Te 0.93558 0.46779 0.63959 1.00000
  Te9 Te 0.53221 0.06442 0.63959 1.00000
  Te10 Te 0.46779 0.53221 0.13959 1.00000
  Te11 Te 0.06442 0.53221 0.13959 1.00000
  Te12 Te 0.46779 0.93558 0.13959 1.00000
  N1 N 0.33333 0.66667 0.74781 1.00000
  N2 N 0.66667 0.33333 0.24781 1.00000
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