Navigation

HEAS Data Platform · Materials Science Database

Ac5Te5Au

Alexandria ALEX

Alex-ID: agm003673528 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ac5Te5Au
Alex-ID
agm003673528
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
448.30
ų
Cell a
6.6711
Å
Cell b
8.2192
Å
Cell c
9.4303
Å
α angle
106.81
°
β angle
90.00
°
γ angle
113.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5Te5Au
Ac
5.00 · 45.5%
Te
5.00 · 45.5%
Au
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0697
eV/atom
Formation energy
-1.3631
eV/atom
Corrected total energy
-54.5224
eV
Raw total energy
-54.5223
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0389
eV
DOS at Fermi level
10.3371
Total magnetisation
0.0042
μB

Additional Information

Prototype ID

AB5C5_41_spg12

Decomposition

Ac6Te5Au AcAu2 Ac2Te3

Computed at

2022-04-09 18:12:16.531686

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: agm003673528).

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 agm003673528
data_agm003673528
_cell_length_a     6.67107
_cell_length_b     8.21917
_cell_length_c     9.43030
_cell_angle_alpha  106.80652
_cell_angle_beta   90.00000
_cell_angle_gamma  113.94277
_cell_volume       448.30422
_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 0.84663 0.69326 0.16236 1.00000
  Ac2 Ac 0.83974 0.67947 0.67224 1.00000
  Ac3 Ac 0.50000 0.00000 0.00000 1.00000
  Ac4 Ac 0.16026 0.32053 0.32776 1.00000
  Ac5 Ac 0.15337 0.30674 0.83764 1.00000
  Te1 Te 0.68048 0.36095 0.33067 1.00000
  Te2 Te 0.66907 0.33813 0.83423 1.00000
  Te3 Te 0.00000 0.00000 0.50000 1.00000
  Te4 Te 0.33093 0.66187 0.16577 1.00000
  Te5 Te 0.31952 0.63905 0.66933 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
Get direct link