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La6TlAg3

Alexandria ALEX

Alex-ID: agm006079082 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
La6TlAg3
Alex-ID
agm006079082
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
616.38
ų
Cell a
5.2648
Å
Cell b
9.7452
Å
Cell c
12.3816
Å
α angle
104.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6TlAg3
La
12.00 · 60.0%
Tl
2.00 · 10.0%
Ag
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0404
eV/atom
Formation energy
-0.2133
eV/atom
Corrected total energy
-85.2354
eV
Raw total energy
-85.2354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
20.8537
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_322_spg11

Decomposition

La3Tl LaAg

Computed at

2023-09-07 07:28:09

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: agm006079082).

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 agm006079082
data_agm006079082
_cell_length_a     5.26480
_cell_length_b     9.74518
_cell_length_c     12.38163
_cell_angle_alpha  104.00356
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       616.37795
_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
  La1 La 0.25000 0.52405 0.09979 1.00000
  La2 La 0.75000 0.47595 0.90021 1.00000
  La3 La 0.25000 0.11869 0.15574 1.00000
  La4 La 0.75000 0.88131 0.84426 1.00000
  La5 La 0.25000 0.64624 0.71780 1.00000
  La6 La 0.75000 0.35376 0.28220 1.00000
  La7 La 0.25000 0.29663 0.49274 1.00000
  La8 La 0.75000 0.70337 0.50726 1.00000
  La9 La 0.25000 0.86332 0.35365 1.00000
  La10 La 0.75000 0.13668 0.64635 1.00000
  La11 La 0.25000 0.13220 0.89653 1.00000
  La12 La 0.75000 0.86780 0.10347 1.00000
  Tl1 Tl 0.25000 0.93758 0.63463 1.00000
  Tl2 Tl 0.75000 0.06242 0.36537 1.00000
  Ag1 Ag 0.25000 0.53995 0.36058 1.00000
  Ag2 Ag 0.75000 0.46005 0.63942 1.00000
  Ag3 Ag 0.25000 0.34666 0.75262 1.00000
  Ag4 Ag 0.75000 0.65334 0.24738 1.00000
  Ag5 Ag 0.25000 0.77686 0.97124 1.00000
  Ag6 Ag 0.75000 0.22314 0.02876 1.00000
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