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Ba2AlHgSe5

Alexandria ALEX

Alex-ID: agm005157499 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ba2AlHgSe5
Alex-ID
agm005157499
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
545.94
ų
Cell a
4.2190
Å
Cell b
10.4334
Å
Cell c
12.6640
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2AlHgSe5
Ba
4.00 · 22.2%
Al
2.00 · 11.1%
Hg
2.00 · 11.1%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1409
eV/atom
Formation energy
-1.1058
eV/atom
Corrected total energy
-70.7143
eV
Raw total energy
-70.7143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
11.6720
Total magnetisation
1.5630
μB

Additional Information

Prototype ID

ABC2D5_78_spg36

Decomposition

BaHgSe2 BaSe2 Ba(AlSe2)2

Computed at

2023-01-06 14:20:50.502962

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: agm005157499).

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 agm005157499
data_agm005157499
_cell_length_a     4.21899
_cell_length_b     10.43337
_cell_length_c     12.66401
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.66491
_cell_volume       545.93532
_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 0.89183 0.78365 0.79340 1.00000
  Ba2 Ba 0.12006 0.24011 0.67540 1.00000
  Ba3 Ba 0.10817 0.21635 0.29340 1.00000
  Ba4 Ba 0.87994 0.75989 0.17540 1.00000
  Al1 Al 0.56198 0.12396 0.95035 1.00000
  Al2 Al 0.43802 0.87604 0.45035 1.00000
  Hg1 Hg 0.76815 0.53630 0.52465 1.00000
  Hg2 Hg 0.23185 0.46370 0.02465 1.00000
  Se1 Se 0.36000 0.72001 0.98408 1.00000
  Se2 Se 0.67759 0.35519 0.90007 1.00000
  Se3 Se 0.51454 0.02909 0.77877 1.00000
  Se4 Se 0.28573 0.57147 0.67142 1.00000
  Se5 Se 0.96530 0.93060 0.54582 1.00000
  Se6 Se 0.64000 0.27999 0.48408 1.00000
  Se7 Se 0.32241 0.64481 0.40007 1.00000
  Se8 Se 0.48546 0.97091 0.27877 1.00000
  Se9 Se 0.71427 0.42853 0.17142 1.00000
  Se10 Se 0.03470 0.06940 0.04582 1.00000
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