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Ba(SrHg2)2

Alexandria ALEX

Alex-ID: agm012995257 · Space group: Immm (#71)

Basic Information

Formula
Ba(SrHg2)2
Alex-ID
agm012995257
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
237.96
ų
Cell a
11.3014
Å
Cell b
11.3014
Å
Cell c
11.3014
Å
α angle
158.08
°
β angle
153.76
°
γ angle
34.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(SrHg2)2
Ba
1.00 · 14.3%
Sr
2.00 · 28.6%
Hg
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0191
eV/atom
Formation energy
-0.4656
eV/atom
Corrected total energy
-10.0044
eV
Raw total energy
-10.0044
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
5.5552
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2556_spg71

Decomposition

BaHg2 SrHg

Computed at

2025-06-28 03:19:49

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: agm012995257).

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 agm012995257
data_agm012995257
_cell_length_a     11.30142
_cell_length_b     11.30142
_cell_length_c     11.30142
_cell_angle_alpha  158.08143
_cell_angle_beta   153.76375
_cell_angle_gamma  34.44250
_cell_volume       237.95564
_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 0.00000 0.50000 1.00000
  Sr1 Sr 0.81181 0.81181 0.00000 1.00000
  Sr2 Sr 0.18819 0.18819 0.00000 1.00000
  Hg1 Hg 0.65032 0.65032 0.00000 1.00000
  Hg2 Hg 0.34968 0.34968 0.00000 1.00000
  Hg3 Hg 0.06872 0.56872 0.50000 1.00000
  Hg4 Hg 0.93128 0.43128 0.50000 1.00000
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