Navigation

HEAS Data Platform · Materials Science Database

Ba3SrHg

Alexandria ALEX

Alex-ID: agm005776308 · Space group: Cm (#8)

Basic Information

Formula
Ba3SrHg
Alex-ID
agm005776308
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
519.31
ų
Cell a
4.4929
Å
Cell b
7.9738
Å
Cell c
15.4407
Å
α angle
79.53
°
β angle
81.63
°
γ angle
73.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3SrHg
Ba
6.00 · 60.0%
Sr
2.00 · 20.0%
Hg
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0338
eV/atom
Formation energy
-0.1931
eV/atom
Corrected total energy
-17.5688
eV
Raw total energy
-17.5688
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0294
eV
DOS at Fermi level
14.1833
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC3_389_spg8

Decomposition

Ba2Hg Sr4Hg3 Ba

Computed at

2023-07-05 22:11:16.137681

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: agm005776308).

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 agm005776308
data_agm005776308
_cell_length_a     4.49289
_cell_length_b     7.97385
_cell_length_c     15.44067
_cell_angle_alpha  79.52552
_cell_angle_beta   81.63442
_cell_angle_gamma  73.63673
_cell_volume       519.30827
_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 0.45015 0.96060 0.13910 1.00000
  Ba2 Ba 0.76116 0.69996 0.77771 1.00000
  Ba3 Ba 0.12436 0.13926 0.61201 1.00000
  Ba4 Ba 0.98368 0.14116 0.89148 1.00000
  Ba5 Ba 0.78560 0.05672 0.37208 1.00000
  Ba6 Ba 0.42970 0.61086 0.52974 1.00000
  Sr1 Sr 0.09602 0.51599 0.29197 1.00000
  Sr2 Sr 0.22146 0.53370 0.02337 1.00000
  Hg1 Hg 0.75739 0.32059 0.16463 1.00000
  Hg2 Hg 0.45124 0.35805 0.73948 1.00000
Get direct link