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Ba3Tl2(InHg2)2

Alexandria ALEX

Alex-ID: agm004488872 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Ba3Tl2(InHg2)2
Alex-ID
agm004488872
Elements
4
Sites
11
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
369.05
ų
Cell a
5.3444
Å
Cell b
5.3444
Å
Cell c
14.9197
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Tl2(InHg2)2
Ba
3.00 · 27.3%
Tl
2.00 · 18.2%
In
2.00 · 18.2%
Hg
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0397
eV/atom
Formation energy
-0.3547
eV/atom
Corrected total energy
-21.3859
eV
Raw total energy
-21.3859
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0774
eV
DOS at Fermi level
2.1665
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D4_9_spg164

Decomposition

BaInHg BaTlHg2 Ba2Tl6In BaIn3Hg

Computed at

2022-06-17 22:19:09.302503

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: agm004488872).

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 agm004488872
data_agm004488872
_cell_length_a     5.34438
_cell_length_b     5.34438
_cell_length_c     14.91969
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       369.05030
_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 0.00000 0.00000 0.72113 1.00000
  Ba2 Ba 0.00000 0.00000 0.00000 1.00000
  Ba3 Ba 0.00000 0.00000 0.27887 1.00000
  Tl1 Tl 0.66667 0.33333 0.43690 1.00000
  Tl2 Tl 0.33333 0.66667 0.56310 1.00000
  In1 In 0.66667 0.33333 0.84894 1.00000
  In2 In 0.33333 0.66667 0.15106 1.00000
  Hg1 Hg 0.66667 0.33333 0.13702 1.00000
  Hg2 Hg 0.33333 0.66667 0.86298 1.00000
  Hg3 Hg 0.66667 0.33333 0.63775 1.00000
  Hg4 Hg 0.33333 0.66667 0.36225 1.00000
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