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Ac8ScTl4

Alexandria ALEX

Alex-ID: agm098136644 · Space group: P1 (#1)

Basic Information

Formula
Ac8ScTl4
Alex-ID
agm098136644
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
500.92
ų
Cell a
5.0400
Å
Cell b
11.2946
Å
Cell c
10.6219
Å
α angle
56.74
°
β angle
89.64
°
γ angle
83.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8ScTl4
Ac
8.00 · 61.5%
Sc
1.00 · 7.7%
Tl
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1274
eV/atom
Formation energy
-0.1092
eV/atom
Corrected total energy
-50.0835
eV
Raw total energy
-50.0835
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.4860
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_426_spg2

Decomposition

AcScTl Ac5Tl3 Ac

Computed at

2025-06-18 17:45:53

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: agm098136644).

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 agm098136644
data_agm098136644
_cell_length_a     5.03996
_cell_length_b     11.29464
_cell_length_c     10.62186
_cell_angle_alpha  56.74117
_cell_angle_beta   89.63521
_cell_angle_gamma  83.28222
_cell_volume       500.91657
_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 0.41475 0.22208 0.17022 1.00000
  Ac2 Ac 0.18421 0.70211 0.08577 1.00000
  Ac3 Ac 0.20795 0.64011 0.70513 1.00000
  Ac4 Ac 0.14582 0.11116 0.69800 1.00000
  Ac5 Ac 0.65345 0.77301 0.37627 1.00000
  Ac6 Ac 0.74321 0.38057 0.36547 1.00000
  Ac7 Ac 0.75716 0.34646 0.78661 1.00000
  Ac8 Ac 0.65693 0.84314 0.75413 1.00000
  Sc1 Sc 0.60602 0.98318 0.98934 1.00000
  Tl1 Tl 0.08316 0.00732 0.12050 1.00000
  Tl2 Tl 0.80041 0.48861 0.00492 1.00000
  Tl3 Tl 0.20917 0.49370 0.49580 1.00000
  Tl4 Tl 0.03775 0.00854 0.44786 1.00000
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