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Ba4Tl3Hg

Alexandria ALEX

Alex-ID: agm083554634 · Space group: Pmmm (#47)

Basic Information

Formula
Ba4Tl3Hg
Alex-ID
agm083554634
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
312.60
ų
Cell a
4.2959
Å
Cell b
6.0380
Å
Cell c
12.0515
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Tl3Hg
Ba
4.00 · 50.0%
Tl
3.00 · 37.5%
Hg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-0.4299
eV/atom
Corrected total energy
-18.5898
eV
Raw total energy
-18.5898
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2714
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_67_spg6

Decomposition

Ba2TlHg BaTl

Computed at

2025-02-28 10:50:07

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: agm083554634).

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 agm083554634
data_agm083554634
_cell_length_a     4.29592
_cell_length_b     6.03801
_cell_length_c     12.05153
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       312.60251
_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 0.00000 0.24548 1.00000
  Ba2 Ba 0.50000 0.00000 0.75452 1.00000
  Ba3 Ba 0.50000 0.50000 0.00000 1.00000
  Ba4 Ba 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.50000 0.25234 1.00000
  Tl2 Tl 0.00000 0.50000 0.74766 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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