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Ba4Sr5Hg2

Alexandria ALEX

Alex-ID: agm005683175 · Space group: P2/m (#10)

Basic Information

Formula
Ba4Sr5Hg2
Alex-ID
agm005683175
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
570.67
ų
Cell a
4.3408
Å
Cell b
10.1861
Å
Cell c
13.0615
Å
α angle
98.84
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Sr5Hg2
Ba
4.00 · 36.4%
Sr
5.00 · 45.5%
Hg
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0773
eV/atom
Formation energy
-0.1327
eV/atom
Corrected total energy
-18.3204
eV
Raw total energy
-18.3204
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0543
eV
DOS at Fermi level
12.9796
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_19_spg10

Decomposition

Ba15Sr Sr4Hg3 Sr

Computed at

2023-06-22 15:46:36.733837

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: agm005683175).

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 agm005683175
data_agm005683175
_cell_length_a     4.34084
_cell_length_b     10.18608
_cell_length_c     13.06150
_cell_angle_alpha  98.83753
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99999
_cell_volume       570.67249
_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 0.82452 0.57378 1.00000
  Ba2 Ba 0.50000 0.17791 0.83420 1.00000
  Ba3 Ba 0.50000 0.17548 0.42622 1.00000
  Ba4 Ba 0.50000 0.82209 0.16580 1.00000
  Sr1 Sr 0.00000 0.54642 0.33393 1.00000
  Sr2 Sr 0.00000 0.16725 0.12980 1.00000
  Sr3 Sr 0.00000 0.50000 0.00000 1.00000
  Sr4 Sr 1.00000 0.83275 0.87020 1.00000
  Sr5 Sr 1.00000 0.45358 0.66607 1.00000
  Hg1 Hg 0.00000 0.10520 0.62888 1.00000
  Hg2 Hg 1.00000 0.89480 0.37112 1.00000
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