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Ac4TlIr

Alexandria ALEX

Alex-ID: agm005808576 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
Ac4TlIr
Alex-ID
agm005808576
Elements
3
Sites
24
Space group
F-43m (#216)
Crystal system
cubic
Volume
841.33
ų
Cell a
10.5964
Å
Cell b
10.5964
Å
Cell c
10.5964
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4TlIr
Ac
16.00 · 66.7%
Tl
4.00 · 16.7%
Ir
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0254
eV/atom
Formation energy
-0.4084
eV/atom
Corrected total energy
-120.4465
eV
Raw total energy
-120.4465
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0150
eV
DOS at Fermi level
22.2868
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_183_spg216

Decomposition

Ac5Tl2Ir Ac2Ir Ac

Computed at

2023-07-28 14:55:36.487494

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: agm005808576).

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 agm005808576
data_agm005808576
_cell_length_a     10.59644
_cell_length_b     10.59643
_cell_length_c     10.59643
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00004
_cell_angle_gamma  60.00004
_cell_volume       841.32564
_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 0.40323 0.40323 0.40323 1.00000
  Ac2 Ac 0.79031 0.40323 0.40323 1.00000
  Ac3 Ac 0.40323 0.79031 0.40323 1.00000
  Ac4 Ac 0.40323 0.40323 0.79031 1.00000
  Ac5 Ac 0.56087 0.56087 0.93913 1.00000
  Ac6 Ac 0.93913 0.93913 0.56087 1.00000
  Ac7 Ac 0.56087 0.93913 0.56087 1.00000
  Ac8 Ac 0.93913 0.56087 0.93913 1.00000
  Ac9 Ac 0.93913 0.56087 0.56087 1.00000
  Ac10 Ac 0.56087 0.93913 0.93913 1.00000
  Ac11 Ac 0.19044 0.19044 0.80956 1.00000
  Ac12 Ac 0.80956 0.80956 0.19044 1.00000
  Ac13 Ac 0.19044 0.80956 0.19044 1.00000
  Ac14 Ac 0.80956 0.19044 0.80956 1.00000
  Ac15 Ac 0.80956 0.19044 0.19044 1.00000
  Ac16 Ac 0.19044 0.80956 0.80956 1.00000
  Tl1 Tl 0.16821 0.16821 0.16821 1.00000
  Tl2 Tl 0.49536 0.16821 0.16821 1.00000
  Tl3 Tl 0.16821 0.49537 0.16821 1.00000
  Tl4 Tl 0.16821 0.16821 0.49537 1.00000
  Ir1 Ir 0.60808 0.60808 0.60808 1.00000
  Ir2 Ir 0.17577 0.60808 0.60808 1.00000
  Ir3 Ir 0.60808 0.17577 0.60808 1.00000
  Ir4 Ir 0.60808 0.60808 0.17577 1.00000
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