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Ac3La7Tl4

Alexandria ALEX

Alex-ID: agm005704205 · Space group: C2/m (#12)

Basic Information

Formula
Ac3La7Tl4
Alex-ID
agm005704205
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
510.22
ų
Cell a
5.2667
Å
Cell b
10.1002
Å
Cell c
10.4289
Å
α angle
76.74
°
β angle
75.37
°
γ angle
74.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3La7Tl4
Ac
3.00 · 21.4%
La
7.00 · 50.0%
Tl
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0635
eV/atom
Formation energy
-0.2073
eV/atom
Corrected total energy
-59.1853
eV
Raw total energy
-59.1853
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
15.7716
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_34_spg12

Decomposition

La3Tl La5Tl3 Ac

Computed at

2023-06-29 17:30:05.177618

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: agm005704205).

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 agm005704205
data_agm005704205
_cell_length_a     5.26667
_cell_length_b     10.10017
_cell_length_c     10.42894
_cell_angle_alpha  76.74295
_cell_angle_beta   75.37435
_cell_angle_gamma  74.88710
_cell_volume       510.21991
_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 0.30492 0.18764 0.20253 1.00000
  Ac2 Ac 0.69508 0.81236 0.79747 1.00000
  Ac3 Ac 0.00000 0.50000 0.50000 1.00000
  La1 La 0.30986 0.85370 0.52658 1.00000
  La2 La 0.47506 0.23160 0.81828 1.00000
  La3 La 0.83800 0.38955 0.93446 1.00000
  La4 La 0.69014 0.14630 0.47342 1.00000
  La5 La 0.16200 0.61045 0.06554 1.00000
  La6 La 0.00000 0.00000 0.00000 1.00000
  La7 La 0.52494 0.76840 0.18172 1.00000
  Tl1 Tl 0.65534 0.43012 0.25920 1.00000
  Tl2 Tl 0.34466 0.56988 0.74080 1.00000
  Tl3 Tl 0.90186 0.86977 0.32652 1.00000
  Tl4 Tl 0.09814 0.13023 0.67348 1.00000
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