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Ac5Tl5Zn2

Alexandria ALEX

Alex-ID: agm005652185 · Space group: C2/m (#12)

Basic Information

Formula
Ac5Tl5Zn2
Alex-ID
agm005652185
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
386.71
ų
Cell a
5.0698
Å
Cell b
9.0709
Å
Cell c
9.2661
Å
α angle
95.45
°
β angle
74.12
°
γ angle
73.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5Tl5Zn2
Ac
5.00 · 41.7%
Tl
5.00 · 41.7%
Zn
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0484
eV/atom
Formation energy
-0.3024
eV/atom
Corrected total energy
-38.5594
eV
Raw total energy
-38.5593
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
9.3294
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Ac3Tl5 AcZn2 AcTl

Computed at

2023-06-19 15:10:58.168345

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: agm005652185).

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 agm005652185
data_agm005652185
_cell_length_a     5.06981
_cell_length_b     9.07087
_cell_length_c     9.26613
_cell_angle_alpha  95.44630
_cell_angle_beta   74.12337
_cell_angle_gamma  73.77227
_cell_volume       386.70741
_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 0.69332 0.67951 0.93384 1.00000
  Ac3 Ac 0.34115 0.98811 0.32959 1.00000
  Ac4 Ac 0.65885 0.01189 0.67041 1.00000
  Ac5 Ac 0.30668 0.32049 0.06616 1.00000
  Tl1 Tl 0.70210 0.25475 0.34106 1.00000
  Tl2 Tl 0.98058 0.26821 0.77063 1.00000
  Tl3 Tl 0.01942 0.73179 0.22937 1.00000
  Tl4 Tl 0.29790 0.74525 0.65894 1.00000
  Tl5 Tl 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.41884 0.43053 0.73179 1.00000
  Zn2 Zn 0.58116 0.56947 0.26821 1.00000
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