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Ba3(TlIn)4

Alexandria ALEX

Alex-ID: agm005707538 · Space group: C2/m (#12)

Basic Information

Formula
Ba3(TlIn)4
Alex-ID
agm005707538
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
386.03
ų
Cell a
5.1873
Å
Cell b
4.9195
Å
Cell c
15.5631
Å
α angle
80.63
°
β angle
80.24
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(TlIn)4
Ba
3.00 · 27.3%
Tl
4.00 · 36.4%
In
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0587
eV/atom
Formation energy
-0.3163
eV/atom
Corrected total energy
-29.7912
eV
Raw total energy
-29.7912
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1108
eV
DOS at Fermi level
6.2081
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

Ba2Tl6In BaIn2

Computed at

2023-07-02 00:46:47.592694

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: agm005707538).

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 agm005707538
data_agm005707538
_cell_length_a     5.18730
_cell_length_b     4.91946
_cell_length_c     15.56306
_cell_angle_alpha  80.63339
_cell_angle_beta   80.23876
_cell_angle_gamma  89.95432
_cell_volume       386.03475
_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
  Ba1 Ba 0.65041 0.14523 0.70001 1.00000
  Ba2 Ba 0.34957 0.85480 0.29998 1.00000
  Ba3 Ba 0.99998 0.00001 0.00001 1.00000
  Tl1 Tl 0.09528 0.65386 0.81164 1.00000
  Tl2 Tl 0.25054 0.24511 0.49557 1.00000
  Tl3 Tl 0.74943 0.75492 0.50442 1.00000
  Tl4 Tl 0.90469 0.34621 0.18837 1.00000
  In1 In 0.54844 0.49406 0.90393 1.00000
  In2 In 0.45153 0.50594 0.09607 1.00000
  In3 In 0.80719 0.32127 0.38251 1.00000
  In4 In 0.19278 0.67875 0.61749 1.00000
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