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Ac2ScTl6

Alexandria ALEX

Alex-ID: agm005809956 · Space group: Fm-3m (#225)

Basic Information

Formula
Ac2ScTl6
Alex-ID
agm005809956
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
272.90
ų
Cell a
7.2799
Å
Cell b
7.2799
Å
Cell c
7.2811
Å
α angle
60.01
°
β angle
60.01
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2ScTl6
Ac
2.00 · 22.2%
Sc
1.00 · 11.1%
Tl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0115
eV/atom
Formation energy
-0.3078
eV/atom
Corrected total energy
-31.5161
eV
Raw total energy
-31.5161
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4368
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_545_spg225

Decomposition

Ac3Tl5 AcTl3 Sc5Tl4

Computed at

2023-07-12 22:26:05.328394

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: agm005809956).

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 agm005809956
data_agm005809956
_cell_length_a     7.27989
_cell_length_b     7.27989
_cell_length_c     7.28110
_cell_angle_alpha  60.01150
_cell_angle_beta   60.01151
_cell_angle_gamma  59.99943
_cell_volume       272.90095
_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 0.24995 0.24995 0.25014 1.00000
  Ac2 Ac 0.75005 0.75005 0.74986 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.22099 0.22099 0.77925 1.00000
  Tl2 Tl 0.22090 0.77894 0.22097 1.00000
  Tl3 Tl 0.77910 0.22106 0.77903 1.00000
  Tl4 Tl 0.77894 0.22090 0.22097 1.00000
  Tl5 Tl 0.22106 0.77910 0.77903 1.00000
  Tl6 Tl 0.77901 0.77901 0.22075 1.00000
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