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Ac8TlAg4

Alexandria ALEX

Alex-ID: agm097612937 · Space group: Pm (#6)

Basic Information

Formula
Ac8TlAg4
Alex-ID
agm097612937
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
473.56
ų
Cell a
5.5574
Å
Cell b
8.6756
Å
Cell c
10.3307
Å
α angle
71.94
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8TlAg4
Ac
8.00 · 61.5%
Tl
1.00 · 7.7%
Ag
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1104
eV/atom
Formation energy
-0.1134
eV/atom
Corrected total energy
-48.1124
eV
Raw total energy
-48.1124
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6807
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C8_1090_spg12

Decomposition

Ac5Tl3 Ac AcAg

Computed at

2025-06-01 22:06:29

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: agm097612937).

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 agm097612937
data_agm097612937
_cell_length_a     5.55743
_cell_length_b     8.67560
_cell_length_c     10.33071
_cell_angle_alpha  71.94330
_cell_angle_beta   90.00610
_cell_angle_gamma  90.00020
_cell_volume       473.55513
_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 0.19221 0.05299 0.28410 1.00000
  Ac2 Ac 0.19216 0.72941 0.08673 1.00000
  Ac3 Ac 0.19225 0.65321 0.69885 1.00000
  Ac4 Ac 0.19241 0.18848 0.60567 1.00000
  Ac5 Ac 0.69222 0.70237 0.44488 1.00000
  Ac6 Ac 0.69224 0.38859 0.24792 1.00000
  Ac7 Ac 0.69239 0.33986 0.85902 1.00000
  Ac8 Ac 0.69227 0.86966 0.81417 1.00000
  Tl1 Tl 0.69216 0.97788 0.11722 1.00000
  Ag1 Ag 0.19238 0.11124 0.92926 1.00000
  Ag2 Ag 0.19257 0.39830 0.02067 1.00000
  Ag3 Ag 0.19224 0.53886 0.39784 1.00000
  Ag4 Ag 0.69250 0.04915 0.49367 1.00000
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