Navigation

HEAS Data Platform · Materials Science Database

Ac8TlCu2

Alexandria ALEX

Alex-ID: agm006017366 · Space group: C2/m (#12)

Basic Information

Formula
Ac8TlCu2
Alex-ID
agm006017366
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
411.88
ų
Cell a
6.0779
Å
Cell b
8.7814
Å
Cell c
8.7814
Å
α angle
113.88
°
β angle
98.67
°
γ angle
98.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8TlCu2
Ac
8.00 · 72.7%
Tl
1.00 · 9.1%
Cu
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1197
eV/atom
Formation energy
0.0066
eV/atom
Corrected total energy
-43.4808
eV
Raw total energy
-43.4808
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3949
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_281_spg12

Decomposition

Ac5Tl3 Ac AcCu2

Computed at

2023-10-12 16:21:05.710607

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: agm006017366).

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 agm006017366
data_agm006017366
_cell_length_a     6.07793
_cell_length_b     8.78135
_cell_length_c     8.78135
_cell_angle_alpha  113.87943
_cell_angle_beta   98.67001
_cell_angle_gamma  98.67001
_cell_volume       411.87601
_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 0.58133 0.33341 0.07990 1.00000
  Ac2 Ac 0.58133 0.07990 0.33341 1.00000
  Ac3 Ac 0.19266 0.39203 0.39203 1.00000
  Ac4 Ac 0.99983 0.24505 0.76103 1.00000
  Ac5 Ac 0.99983 0.76103 0.24505 1.00000
  Ac6 Ac 0.80741 0.61441 0.61441 1.00000
  Ac7 Ac 0.41830 0.92626 0.67272 1.00000
  Ac8 Ac 0.41830 0.67272 0.92626 1.00000
  Tl1 Tl 0.00109 0.00319 0.00319 1.00000
  Cu1 Cu 0.49978 0.69555 0.31038 1.00000
  Cu2 Cu 0.49978 0.31038 0.69555 1.00000
Get direct link