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Ac2TlAg3

Alexandria ALEX

Alex-ID: agm005636616 · Space group: Imm2 (#44)

Basic Information

Formula
Ac2TlAg3
Alex-ID
agm005636616
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
177.51
ų
Cell a
4.3301
Å
Cell b
4.4991
Å
Cell c
9.6316
Å
α angle
103.51
°
β angle
102.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2TlAg3
Ac
2.00 · 33.3%
Tl
1.00 · 16.7%
Ag
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0674
eV/atom
Formation energy
-0.2464
eV/atom
Corrected total energy
-20.6155
eV
Raw total energy
-20.6155
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0218
eV
DOS at Fermi level
4.3461
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_55_spg44

Decomposition

AcAg3 Ac3Tl5 AcAg2

Computed at

2023-08-07 02:35:04.389300

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: agm005636616).

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 agm005636616
data_agm005636616
_cell_length_a     4.33009
_cell_length_b     4.49912
_cell_length_c     9.63159
_cell_angle_alpha  103.50678
_cell_angle_beta   102.99030
_cell_angle_gamma  90.00000
_cell_volume       177.50696
_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 0.12982 0.12982 0.25965 1.00000
  Ac2 Ac 0.86393 0.36393 0.72786 1.00000
  Tl1 Tl 0.45833 0.95833 0.91667 1.00000
  Ag1 Ag 0.70249 0.70249 0.40498 1.00000
  Ag2 Ag 0.55042 0.55042 0.10085 1.00000
  Ag3 Ag 0.29500 0.79500 0.59000 1.00000
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