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Ce8CoTc6

Alexandria ALEX

Alex-ID: agm072962812 · Space group: R-3 (#148)

Basic Information

Formula
Ce8CoTc6
Alex-ID
agm072962812
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
335.67
ų
Cell a
7.0490
Å
Cell b
7.0490
Å
Cell c
7.0490
Å
α angle
79.89
°
β angle
79.89
°
γ angle
79.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce8CoTc6
Ce
8.00 · 53.3%
Co
1.00 · 6.7%
Tc
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1191
eV/atom
Formation energy
-0.0176
eV/atom
Corrected total energy
-117.0551
eV
Raw total energy
-117.0551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.5255
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_38_spg148

Decomposition

Ce2Tc CeCo CeTc2

Computed at

2024-10-05 22:37:42.172747

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: agm072962812).

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 agm072962812
data_agm072962812
_cell_length_a     7.04902
_cell_length_b     7.04902
_cell_length_c     7.04902
_cell_angle_alpha  79.89280
_cell_angle_beta   79.89280
_cell_angle_gamma  79.89280
_cell_volume       335.66601
_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 0.26296 0.26296 0.26296 1.00000
  Ce2 Ce 0.73704 0.73704 0.73704 1.00000
  Ce3 Ce 0.12516 0.32784 0.80428 1.00000
  Ce4 Ce 0.80428 0.12516 0.32784 1.00000
  Ce5 Ce 0.32784 0.80428 0.12516 1.00000
  Ce6 Ce 0.87484 0.67216 0.19572 1.00000
  Ce7 Ce 0.19572 0.87484 0.67216 1.00000
  Ce8 Ce 0.67216 0.19572 0.87484 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.54662 0.49374 0.18618 1.00000
  Tc2 Tc 0.18618 0.54662 0.49374 1.00000
  Tc3 Tc 0.49374 0.18618 0.54662 1.00000
  Tc4 Tc 0.45338 0.50626 0.81382 1.00000
  Tc5 Tc 0.81382 0.45338 0.50626 1.00000
  Tc6 Tc 0.50626 0.81382 0.45338 1.00000
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