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HEAS Data Platform · Materials Science Database

Ba2TlAg4Hg3

Alexandria ALEX

Alex-ID: agm004530477 · Space group: P-4m2 (#115)

Basic Information

Formula
Ba2TlAg4Hg3
Alex-ID
agm004530477
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
281.77
ų
Cell a
4.7636
Å
Cell b
4.7636
Å
Cell c
12.4176
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2TlAg4Hg3
Ba
2.00 · 20.0%
Tl
1.00 · 10.0%
Ag
4.00 · 40.0%
Hg
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0490
eV/atom
Formation energy
-0.2191
eV/atom
Corrected total energy
-20.8902
eV
Raw total energy
-20.8902
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6252
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

BaTlHg BaHg2 Ag

Computed at

2022-06-21 00:47:14.264552

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: agm004530477).

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 agm004530477
data_agm004530477
_cell_length_a     4.76357
_cell_length_b     4.76357
_cell_length_c     12.41755
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       281.77362
_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 0.23872 1.00000
  Ba2 Ba 0.00000 0.50000 0.76128 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.00000 0.00000 0.00000 1.00000
  Ag3 Ag 0.50000 0.00000 0.64176 1.00000
  Ag4 Ag 0.00000 0.50000 0.35824 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
  Hg2 Hg 0.50000 0.00000 0.86909 1.00000
  Hg3 Hg 0.00000 0.50000 0.13091 1.00000
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