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Ce6MgTe8

Alexandria ALEX

Alex-ID: agm005997786 · Space group: R-3 (#148)

Basic Information

Formula
Ce6MgTe8
Alex-ID
agm005997786
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
484.82
ų
Cell a
8.3416
Å
Cell b
8.3416
Å
Cell c
8.3416
Å
α angle
68.60
°
β angle
68.60
°
γ angle
68.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6MgTe8
Ce
6.00 · 40.0%
Mg
1.00 · 6.7%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0820
eV/atom
Formation energy
-1.2309
eV/atom
Corrected total energy
-80.7945
eV
Raw total energy
-80.7945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
43.9905
Total magnetisation
8.3371
μB

Additional Information

Prototype ID

AB6C8_227_spg148

Decomposition

Ce3Te4 MgTe CeTe

Computed at

2023-08-31 08:08:15.565062

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: agm005997786).

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 agm005997786
data_agm005997786
_cell_length_a     8.34157
_cell_length_b     8.34157
_cell_length_c     8.34157
_cell_angle_alpha  68.59782
_cell_angle_beta   68.59782
_cell_angle_gamma  68.59782
_cell_volume       484.81691
_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 0.07343 0.46349 0.69196 1.00000
  Ce2 Ce 0.30804 0.92657 0.53651 1.00000
  Ce3 Ce 0.53651 0.30804 0.92657 1.00000
  Ce4 Ce 0.46349 0.69196 0.07343 1.00000
  Ce5 Ce 0.69196 0.07343 0.46349 1.00000
  Ce6 Ce 0.92657 0.53651 0.30804 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.17669 0.64816 0.90406 1.00000
  Te2 Te 0.09594 0.82331 0.35184 1.00000
  Te3 Te 0.35184 0.09594 0.82331 1.00000
  Te4 Te 0.66733 0.66733 0.66733 1.00000
  Te5 Te 0.33267 0.33267 0.33267 1.00000
  Te6 Te 0.64816 0.90406 0.17669 1.00000
  Te7 Te 0.90406 0.17669 0.64816 1.00000
  Te8 Te 0.82331 0.35184 0.09594 1.00000
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