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Ac5Tl2Cu

Alexandria ALEX

Alex-ID: agm014475385 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Ac5Tl2Cu
Alex-ID
agm014475385
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
576.01
ų
Cell a
5.3901
Å
Cell b
7.6970
Å
Cell c
13.8840
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5Tl2Cu
Ac
10.00 · 62.5%
Tl
4.00 · 25.0%
Cu
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0321
eV/atom
Formation energy
-0.1879
eV/atom
Corrected total energy
-61.8754
eV
Raw total energy
-61.8754
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
19.1799
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C5_20_spg55

Decomposition

Ac5Tl3 Ac AcCu2

Computed at

2024-11-15 14:46:28.302887

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: agm014475385).

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 agm014475385
data_agm014475385
_cell_length_a     5.39008
_cell_length_b     7.69696
_cell_length_c     13.88401
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       576.00957
_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 0.00000 0.50000 0.50000 1.00000
  Ac2 Ac 0.00000 0.00000 0.00000 1.00000
  Ac3 Ac 0.00000 0.37105 0.21228 1.00000
  Ac4 Ac 0.00000 0.62895 0.78772 1.00000
  Ac5 Ac 0.00000 0.12895 0.71228 1.00000
  Ac6 Ac 0.00000 0.87105 0.28772 1.00000
  Ac7 Ac 0.50000 0.16933 0.41217 1.00000
  Ac8 Ac 0.50000 0.83067 0.58783 1.00000
  Ac9 Ac 0.50000 0.33067 0.91217 1.00000
  Ac10 Ac 0.50000 0.66933 0.08783 1.00000
  Tl1 Tl 0.50000 0.11082 0.15546 1.00000
  Tl2 Tl 0.50000 0.88918 0.84454 1.00000
  Tl3 Tl 0.50000 0.38918 0.65546 1.00000
  Tl4 Tl 0.50000 0.61082 0.34454 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.00000 0.50000 0.00000 1.00000
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