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La3TlI3

Alexandria ALEX

Alex-ID: agm075874536 · Space group: I4_132 (#214)

Alexandria Database API

Basic Information

Formula
La3TlI3
Alex-ID
agm075874536
Elements
3
Sites
28
Space group
I4_132 (#214)
Crystal system
cubic
Volume
1,107.62
ų
Cell a
11.2894
Å
Cell b
11.2894
Å
Cell c
11.2894
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3TlI3
La
12.00 · 42.9%
Tl
4.00 · 14.3%
I
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0572
eV/atom
Corrected total energy
-116.7968
eV
Raw total energy
-116.7968
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9260
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB3C3_79_spg214

Decomposition

La3TlI3

Computed at

2025-01-09 15:35:45

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: agm075874536).

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 agm075874536
data_agm075874536
_cell_length_a     11.28940
_cell_length_b     11.28940
_cell_length_c     11.28940
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1107.61854
_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 0.49227 0.24227 0.48455 1.00000
  La2 La 0.24227 0.25773 0.75000 1.00000
  La3 La 0.25773 0.00773 0.01545 1.00000
  La4 La 0.00773 0.49227 0.75000 1.00000
  La5 La 0.48455 0.49227 0.24227 1.00000
  La6 La 0.75000 0.24227 0.25773 1.00000
  La7 La 0.01545 0.25773 0.00773 1.00000
  La8 La 0.75000 0.00773 0.49227 1.00000
  La9 La 0.24227 0.48455 0.49227 1.00000
  La10 La 0.25773 0.75000 0.24227 1.00000
  La11 La 0.00773 0.01545 0.25773 1.00000
  La12 La 0.49227 0.75000 0.00773 1.00000
  Tl1 Tl 0.25000 0.25000 0.25000 1.00000
  Tl2 Tl 0.25000 0.50000 0.00000 1.00000
  Tl3 Tl 0.50000 0.00000 0.25000 1.00000
  Tl4 Tl 0.00000 0.25000 0.50000 1.00000
  I1 I 0.75562 0.51124 0.50562 1.00000
  I2 I 0.51124 0.50562 0.75562 1.00000
  I3 I 0.50562 0.25000 0.99438 1.00000
  I4 I 0.25000 0.75562 0.74438 1.00000
  I5 I 0.74438 0.25000 0.75562 1.00000
  I6 I 0.98876 0.74438 0.99438 1.00000
  I7 I 0.99438 0.98876 0.74438 1.00000
  I8 I 0.25000 0.99438 0.50562 1.00000
  I9 I 0.50562 0.75562 0.51124 1.00000
  I10 I 0.99438 0.50562 0.25000 1.00000
  I11 I 0.75562 0.74438 0.25000 1.00000
  I12 I 0.74438 0.99438 0.98876 1.00000
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