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HEAS Data Platform · Materials Science Database

Ba4Li3Tl

Alexandria ALEX

Alex-ID: agm003554656 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
Ba4Li3Tl
Alex-ID
agm003554656
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
345.87
ų
Cell a
4.7780
Å
Cell b
5.4621
Å
Cell c
13.2530
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Li3Tl
Ba
4.00 · 50.0%
Li
3.00 · 37.5%
Tl
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0406
eV/atom
Formation energy
-0.0808
eV/atom
Corrected total energy
-16.4448
eV
Raw total energy
-16.4448
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0751
eV
DOS at Fermi level
6.9784
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3C4_77_spg25

Decomposition

Ba4Tl Li13Tl3 Ba

Computed at

2022-03-22 17:12:20.163528

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: agm003554656).

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 agm003554656
data_agm003554656
_cell_length_a     4.77795
_cell_length_b     5.46207
_cell_length_c     13.25300
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       345.87049
_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 0.50000 0.50000 0.34634 1.00000
  Ba2 Ba 0.00000 0.50000 0.86159 1.00000
  Ba3 Ba 0.00000 0.00000 0.14077 1.00000
  Ba4 Ba 0.50000 0.00000 0.64538 1.00000
  Li1 Li 0.00000 0.50000 0.56106 1.00000
  Li2 Li 0.00000 0.00000 0.43707 1.00000
  Li3 Li 0.50000 0.00000 0.94406 1.00000
  Tl1 Tl 0.50000 0.50000 0.06374 1.00000
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