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Ac4TlGe2

Alexandria ALEX

Alex-ID: agm005926331 · Space group: I-42d (#122)

Basic Information

Formula
Ac4TlGe2
Alex-ID
agm005926331
Elements
3
Sites
14
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
487.00
ų
Cell a
8.5848
Å
Cell b
8.5848
Å
Cell c
8.5843
Å
α angle
109.39
°
β angle
109.39
°
γ angle
109.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4TlGe2
Ac
8.00 · 57.1%
Ge
4.00 · 28.6%
Tl
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0499
eV/atom
Formation energy
-0.5304
eV/atom
Corrected total energy
-63.4954
eV
Raw total energy
-63.4954
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
15.9452
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_39_spg122

Decomposition

Ac5Tl3 Ac5Tl4 Ac4Ge3

Computed at

2023-09-25 19:34:31

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: agm005926331).

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 agm005926331
data_agm005926331
_cell_length_a     8.58482
_cell_length_b     8.58485
_cell_length_c     8.58433
_cell_angle_alpha  109.39325
_cell_angle_beta   109.39314
_cell_angle_gamma  109.63077
_cell_volume       486.99813
_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 0.74211 0.99619 0.60844 1.00000
  Ac2 Ac 0.50798 0.61645 0.75412 1.00000
  Ac3 Ac 0.38776 0.13368 0.39156 1.00000
  Ac4 Ac 0.86630 0.25788 0.25405 1.00000
  Ac5 Ac 0.00383 0.61226 0.74596 1.00000
  Ac6 Ac 0.86235 0.75388 0.24590 1.00000
  Ac7 Ac 0.24615 0.49200 0.10848 1.00000
  Ac8 Ac 0.38353 0.13767 0.89151 1.00000
  Ge1 Ge 0.62516 0.50224 0.37711 1.00000
  Ge2 Ge 0.12512 0.24804 0.62287 1.00000
  Ge3 Ge 0.75196 0.37485 0.87710 1.00000
  Ge4 Ge 0.49774 0.87485 0.12290 1.00000
  Tl1 Tl 0.25000 0.75000 0.50000 1.00000
  Tl2 Tl 1.00000 0.00000 1.00000 1.00000
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