Navigation

HEAS Data Platform · Materials Science Database

Ac5ThTe8

Alexandria ALEX

Alex-ID: agm006104476 · Space group: I-4 (#82)

Basic Information

Formula
Ac5ThTe8
Alex-ID
agm006104476
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
483.22
ų
Cell a
8.5623
Å
Cell b
8.5623
Å
Cell c
8.5623
Å
α angle
109.41
°
β angle
109.59
°
γ angle
109.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5ThTe8
Ac
5.00 · 35.7%
Th
1.00 · 7.1%
Te
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0499
eV/atom
Formation energy
-1.4716
eV/atom
Corrected total energy
-73.6997
eV
Raw total energy
-73.6997
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.6409
Total magnetisation
0.0023
μB

Additional Information

Prototype ID

AB5C8_86_spg82

Decomposition

Ac2Te3 ThTe AcTe

Computed at

2023-08-11 08:28:02.085714

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: agm006104476).

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 agm006104476
data_agm006104476
_cell_length_a     8.56227
_cell_length_b     8.56227
_cell_length_c     8.56227
_cell_angle_alpha  109.41370
_cell_angle_beta   109.58632
_cell_angle_gamma  109.41370
_cell_volume       483.21784
_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 0.99930 0.37725 0.12332 1.00000
  Ac2 Ac 0.87668 0.87598 0.25393 1.00000
  Ac3 Ac 0.74607 0.62275 0.62204 1.00000
  Ac4 Ac 0.50000 0.00000 0.50000 1.00000
  Ac5 Ac 0.37796 0.12402 0.00070 1.00000
  Th1 Th 0.25000 0.50000 0.75000 1.00000
  Te1 Te 0.12781 0.74549 0.02124 1.00000
  Te2 Te 0.97876 0.10657 0.72425 1.00000
  Te3 Te 0.78850 0.25445 0.38220 1.00000
  Te4 Te 0.61780 0.40630 0.87225 1.00000
  Te5 Te 0.46595 0.59370 0.21150 1.00000
  Te6 Te 0.61768 0.89343 0.87219 1.00000
  Te7 Te 0.27575 0.25451 0.38232 1.00000
  Te8 Te 0.12775 0.74555 0.53405 1.00000
Get direct link