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Ce8Te3As4I

Alexandria ALEX

Alex-ID: agm047014597 · Space group: R-3m (#166)

Basic Information

Formula
Ce8Te3As4I
Alex-ID
agm047014597
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
470.81
ų
Cell a
8.8365
Å
Cell b
8.8365
Å
Cell c
8.8365
Å
α angle
58.47
°
β angle
58.47
°
γ angle
58.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce8Te3As4I
Ce
8.00 · 50.0%
Te
3.00 · 18.8%
As
4.00 · 25.0%
I
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0095
eV/atom
Formation energy
-1.3629
eV/atom
Corrected total energy
-98.8513
eV
Raw total energy
-98.8513
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
54.0632
Total magnetisation
8.1767
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Ce3TeAs2 Ce2TeAs Ce2AsI2 Ce

Computed at

2025-01-03 23:32:28

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: agm047014597).

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 agm047014597
data_agm047014597
_cell_length_a     8.83646
_cell_length_b     8.83646
_cell_length_c     8.83646
_cell_angle_alpha  58.46976
_cell_angle_beta   58.46976
_cell_angle_gamma  58.46976
_cell_volume       470.80532
_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 0.76201 0.25608 0.76201 1.00000
  Ce2 Ce 0.76201 0.76201 0.25608 1.00000
  Ce3 Ce 0.74130 0.74130 0.74130 1.00000
  Ce4 Ce 0.25608 0.76201 0.76201 1.00000
  Ce5 Ce 0.74392 0.23799 0.23799 1.00000
  Ce6 Ce 0.25870 0.25870 0.25870 1.00000
  Ce7 Ce 0.23799 0.23799 0.74392 1.00000
  Ce8 Ce 0.23799 0.74392 0.23799 1.00000
  Te1 Te 0.00000 0.00000 0.50000 1.00000
  Te2 Te 0.00000 0.50000 0.00000 1.00000
  Te3 Te 0.50000 0.00000 0.00000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.00000 0.50000 0.50000 1.00000
  As3 As 0.50000 0.50000 0.00000 1.00000
  As4 As 0.50000 0.00000 0.50000 1.00000
  I1 I 0.50000 0.50000 0.50000 1.00000
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