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BaHg3Sb2

Alexandria ALEX

Alex-ID: agm005671700 · Space group: C2/m (#12)

Basic Information

Formula
BaHg3Sb2
Alex-ID
agm005671700
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
376.08
ų
Cell a
5.2078
Å
Cell b
8.1666
Å
Cell c
10.5012
Å
α angle
118.62
°
β angle
104.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaHg3Sb2
Ba
2.00 · 16.7%
Hg
6.00 · 50.0%
Sb
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0567
eV/atom
Formation energy
-0.3044
eV/atom
Corrected total energy
-26.1539
eV
Raw total energy
-26.1539
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
3.9465
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_846_spg12

Decomposition

BaSb2 Hg

Computed at

2023-08-24 18:27:32.709986

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: agm005671700).

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 agm005671700
data_agm005671700
_cell_length_a     5.20782
_cell_length_b     8.16658
_cell_length_c     10.50121
_cell_angle_alpha  118.62025
_cell_angle_beta   104.35702
_cell_angle_gamma  89.99998
_cell_volume       376.08004
_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 0.13653 0.10136 0.27306 1.00000
  Ba2 Ba 0.86347 0.89864 0.72694 1.00000
  Hg1 Hg 0.67750 0.44539 0.35500 1.00000
  Hg2 Hg 0.04023 0.40026 0.08045 1.00000
  Hg3 Hg 0.33658 0.15232 0.67315 1.00000
  Hg4 Hg 0.66342 0.84768 0.32685 1.00000
  Hg5 Hg 0.95977 0.59974 0.91955 1.00000
  Hg6 Hg 0.32250 0.55461 0.64500 1.00000
  Sb1 Sb 0.50656 0.18335 0.01313 1.00000
  Sb2 Sb 0.49344 0.81665 0.98687 1.00000
  Sb3 Sb 0.20457 0.68713 0.40914 1.00000
  Sb4 Sb 0.79543 0.31287 0.59086 1.00000
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