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Ba2Al(Hg2Sb)2

Alexandria ALEX

Alex-ID: agm004568645 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba2Al(Hg2Sb)2
Alex-ID
agm004568645
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
273.83
ų
Cell a
7.3484
Å
Cell b
7.3484
Å
Cell c
7.3484
Å
α angle
87.39
°
β angle
121.52
°
γ angle
121.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Al(Hg2Sb)2
Ba
2.00 · 22.2%
Al
1.00 · 11.1%
Hg
4.00 · 44.4%
Sb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0572
eV/atom
Formation energy
-0.4173
eV/atom
Corrected total energy
-21.0352
eV
Raw total energy
-21.0352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1977
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

Ba3AlSb3 Hg Al

Computed at

2022-06-19 09:57:13.538748

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: agm004568645).

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 agm004568645
data_agm004568645
_cell_length_a     7.34843
_cell_length_b     7.34843
_cell_length_c     7.34843
_cell_angle_alpha  87.38639
_cell_angle_beta   121.52027
_cell_angle_gamma  121.52027
_cell_volume       273.83082
_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 0.75000 0.25000 1.00000
  Ba2 Ba 0.50000 0.25000 0.75000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.00000 0.72289 0.27711 1.00000
  Hg2 Hg 0.44578 0.72289 0.72289 1.00000
  Hg3 Hg 0.00000 0.27711 0.72289 1.00000
  Hg4 Hg 0.55422 0.27711 0.27711 1.00000
  Sb1 Sb 0.00000 0.73754 0.73754 1.00000
  Sb2 Sb 1.00000 0.26246 0.26246 1.00000
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