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Ac6TbTe8

Alexandria ALEX

Alex-ID: agm005997993 · Space group: Fm-3m (#225)

Basic Information

Formula
Ac6TbTe8
Alex-ID
agm005997993
Elements
3
Sites
15
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
588.25
ų
Cell a
9.4050
Å
Cell b
9.4050
Å
Cell c
9.4050
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6TbTe8
Ac
6.00 · 40.0%
Tb
1.00 · 6.7%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0103
eV/atom
Formation energy
-1.5019
eV/atom
Corrected total energy
-76.9449
eV
Raw total energy
-76.9449
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0476
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_4_spg225

Decomposition

Ac2Te3 TbTe AcTe

Computed at

2023-08-31 17:16:32.715187

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: agm005997993).

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 agm005997993
data_agm005997993
_cell_length_a     9.40502
_cell_length_b     9.40502
_cell_length_c     9.40502
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       588.25285
_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
  Ac1 Ac 0.00000 0.50000 0.50000 1.00000
  Ac2 Ac 0.50000 0.00000 0.00000 1.00000
  Ac3 Ac 0.50000 0.50000 0.00000 1.00000
  Ac4 Ac 0.00000 0.00000 0.50000 1.00000
  Ac5 Ac 0.00000 0.50000 0.00000 1.00000
  Ac6 Ac 0.50000 0.00000 0.50000 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.75000 0.75000 0.75000 1.00000
  Te2 Te 0.25000 0.25000 0.25000 1.00000
  Te3 Te 0.76032 0.23968 0.23968 1.00000
  Te4 Te 0.23968 0.76032 0.76032 1.00000
  Te5 Te 0.23968 0.23968 0.76032 1.00000
  Te6 Te 0.76032 0.76032 0.23968 1.00000
  Te7 Te 0.76032 0.23968 0.76032 1.00000
  Te8 Te 0.23968 0.76032 0.23968 1.00000
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