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Ac4TlCl8

Alexandria ALEX

Alex-ID: agm097635650 · Space group: Imm2 (#44)

Basic Information

Formula
Ac4TlCl8
Alex-ID
agm097635650
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
457.06
ų
Cell a
4.4119
Å
Cell b
12.5243
Å
Cell c
12.5365
Å
α angle
137.86
°
β angle
80.24
°
γ angle
99.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4TlCl8
Ac
4.00 · 30.8%
Tl
1.00 · 7.7%
Cl
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1451
eV/atom
Formation energy
-2.3156
eV/atom
Corrected total energy
-58.9331
eV
Raw total energy
-58.9331
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
6.5050
Total magnetisation
0.1681
μB

Additional Information

Prototype ID

AB4C8_806_spg156

Decomposition

Ac5Tl4 Ac5Tl3 AcCl3

Computed at

2025-06-21 02:08:39

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: agm097635650).

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 agm097635650
data_agm097635650
_cell_length_a     4.41189
_cell_length_b     12.52428
_cell_length_c     12.53646
_cell_angle_alpha  137.85770
_cell_angle_beta   80.24349
_cell_angle_gamma  99.76612
_cell_volume       457.05535
_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 0.23178 0.00450 0.99593 1.00000
  Ac2 Ac 0.05515 0.57969 0.93847 1.00000
  Ac3 Ac 0.05512 0.06096 0.41983 1.00000
  Ac4 Ac 0.73735 0.50996 0.49051 1.00000
  Tl1 Tl 0.61751 0.88543 0.11451 1.00000
  Cl1 Cl 0.18337 0.64032 0.73287 1.00000
  Cl2 Cl 0.97989 0.24093 0.75808 1.00000
  Cl3 Cl 0.31542 0.59131 0.40996 1.00000
  Cl4 Cl 0.18339 0.26720 0.35971 1.00000
  Cl5 Cl 0.78534 0.87319 0.75341 1.00000
  Cl6 Cl 0.59621 0.36241 0.63690 1.00000
  Cl7 Cl 0.97412 0.73661 0.26217 1.00000
  Cl8 Cl 0.78537 0.24748 0.12765 1.00000
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