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Ba3Al4Hg3

Alexandria ALEX

Alex-ID: agm008604342 · Space group: Amm2 (#38)

Basic Information

Formula
Ba3Al4Hg3
Alex-ID
agm008604342
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
305.87
ų
Cell a
8.5258
Å
Cell b
8.5258
Å
Cell c
4.3516
Å
α angle
90.01
°
β angle
90.01
°
γ angle
104.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Al4Hg3
Ba
3.00 · 30.0%
Al
4.00 · 40.0%
Hg
3.00 · 30.0%

Energy & Stability

Energy above hull
0.1227
eV/atom
Formation energy
-0.2330
eV/atom
Corrected total energy
-24.1629
eV
Raw total energy
-24.1629
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0317
eV
DOS at Fermi level
5.3927
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_24_spg38

Decomposition

BaHg2 BaAl4 BaHg

Computed at

2024-07-01 12:38:50.383405

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: agm008604342).

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 agm008604342
data_agm008604342
_cell_length_a     8.52579
_cell_length_b     8.52579
_cell_length_c     4.35159
_cell_angle_alpha  90.01180
_cell_angle_beta   90.01180
_cell_angle_gamma  104.76362
_cell_volume       305.87008
_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 0.85877 0.85877 0.50076 1.00000
  Ba2 Ba 0.62663 0.23552 0.49996 1.00000
  Ba3 Ba 0.23552 0.62663 0.49996 1.00000
  Al1 Al 0.58455 0.58455 0.99977 1.00000
  Al2 Al 0.33740 0.33740 0.99993 1.00000
  Al3 Al 0.25629 0.00527 0.99970 1.00000
  Al4 Al 0.00527 0.25629 0.99970 1.00000
  Hg1 Hg 0.88589 0.52736 0.00024 1.00000
  Hg2 Hg 0.52736 0.88589 0.00024 1.00000
  Hg3 Hg 0.18232 0.18232 0.49974 1.00000
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