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Ac8AlTl4

Alexandria ALEX

Alex-ID: agm097779804 · Space group: P1 (#1)

Basic Information

Formula
Ac8AlTl4
Alex-ID
agm097779804
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
489.17
ų
Cell a
4.3848
Å
Cell b
10.6068
Å
Cell c
11.8189
Å
α angle
62.89
°
β angle
90.86
°
γ angle
91.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8AlTl4
Ac
8.00 · 61.5%
Al
1.00 · 7.7%
Tl
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0956
eV/atom
Formation energy
-0.1846
eV/atom
Corrected total energy
-48.4778
eV
Raw total energy
-48.4778
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.1648
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1756_spg8

Decomposition

Ac5Al2Tl Ac5Tl3 AcAl2

Computed at

2025-06-02 09:24:01

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: agm097779804).

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 agm097779804
data_agm097779804
_cell_length_a     4.38482
_cell_length_b     10.60684
_cell_length_c     11.81892
_cell_angle_alpha  62.89059
_cell_angle_beta   90.85932
_cell_angle_gamma  91.26955
_cell_volume       489.17000
_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 0.30886 0.18446 0.13822 1.00000
  Ac2 Ac 0.30693 0.66754 0.14267 1.00000
  Ac3 Ac 0.27734 0.63617 0.72304 1.00000
  Ac4 Ac 0.38668 0.20272 0.61937 1.00000
  Ac5 Ac 0.63291 0.80715 0.40088 1.00000
  Ac6 Ac 0.80837 0.32421 0.33001 1.00000
  Ac7 Ac 0.81950 0.30691 0.82569 1.00000
  Ac8 Ac 0.80544 0.87808 0.81071 1.00000
  Al1 Al 0.31270 0.03432 0.92442 1.00000
  Tl1 Tl 0.82442 0.94660 0.09582 1.00000
  Tl2 Tl 0.80980 0.50204 0.00070 1.00000
  Tl3 Tl 0.06375 0.52056 0.48968 1.00000
  Tl4 Tl 0.14329 0.98924 0.49878 1.00000
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