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Ac4TlAsBr2

Alexandria ALEX

Alex-ID: agm004854366 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Ac4TlAsBr2
Alex-ID
agm004854366
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
282.97
ų
Cell a
4.7413
Å
Cell b
7.8399
Å
Cell c
8.1489
Å
α angle
69.10
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4TlAsBr2
Ac
4.00 · 50.0%
Tl
1.00 · 12.5%
As
1.00 · 12.5%
Br
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1007
eV/atom
Formation energy
-1.0835
eV/atom
Corrected total energy
-35.4630
eV
Raw total energy
-35.4630
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
5.5475
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D4_47_spg10

Decomposition

Ac5Tl3 Ac2AsBr2 Ac

Computed at

2022-07-13 08:35:23.625936

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: agm004854366).

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 agm004854366
data_agm004854366
_cell_length_a     4.74134
_cell_length_b     7.83985
_cell_length_c     8.14893
_cell_angle_alpha  69.09800
_cell_angle_beta   89.99970
_cell_angle_gamma  89.99967
_cell_volume       282.97321
_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 0.73613 0.74362 1.00000
  Ac2 Ac 1.00000 0.26387 0.25638 1.00000
  Ac3 Ac 0.50000 0.72869 0.26540 1.00000
  Ac4 Ac 0.50000 0.27131 0.73460 1.00000
  Tl1 Tl 0.50000 0.50000 1.00000 1.00000
  As1 As 0.00000 0.49999 0.50000 1.00000
  Br1 Br 0.00000 0.00000 1.00000 1.00000
  Br2 Br 0.50000 0.00000 0.50000 1.00000
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