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Ba5Sr2MgHg2

Alexandria ALEX

Alex-ID: agm005143960 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ba5Sr2MgHg2
Alex-ID
agm005143960
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
957.84
ų
Cell a
4.4579
Å
Cell b
14.6582
Å
Cell c
14.6582
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5Sr2MgHg2
Ba
10.00 · 50.0%
Sr
4.00 · 20.0%
Mg
2.00 · 10.0%
Hg
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0405
eV/atom
Formation energy
-0.1996
eV/atom
Corrected total energy
-34.6113
eV
Raw total energy
-34.6113
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
29.5151
Total magnetisation
0.0048
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

Ba2Hg BaMg2 Sr4Hg3 Ba

Computed at

2022-07-15 00:46:04.045285

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: agm005143960).

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 agm005143960
data_agm005143960
_cell_length_a     4.45791
_cell_length_b     14.65820
_cell_length_c     14.65820
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       957.83971
_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 0.20309 0.04599 1.00000
  Ba2 Ba 0.50000 0.79691 0.95401 1.00000
  Ba3 Ba 0.50000 0.04599 0.79691 1.00000
  Ba4 Ba 0.50000 0.70309 0.45401 1.00000
  Ba5 Ba 0.50000 0.95401 0.20309 1.00000
  Ba6 Ba 0.50000 0.29691 0.54599 1.00000
  Ba7 Ba 0.50000 0.54599 0.70309 1.00000
  Ba8 Ba 0.50000 0.45401 0.29691 1.00000
  Ba9 Ba 0.50000 0.50000 0.00000 1.00000
  Ba10 Ba 0.50000 0.00000 0.50000 1.00000
  Sr1 Sr 0.00000 0.69421 0.19421 1.00000
  Sr2 Sr 0.00000 0.30579 0.80579 1.00000
  Sr3 Sr 0.00000 0.19421 0.30579 1.00000
  Sr4 Sr 0.00000 0.80579 0.69421 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.50000 0.50000 1.00000
  Hg1 Hg 0.00000 0.13411 0.63411 1.00000
  Hg2 Hg 0.00000 0.86589 0.36589 1.00000
  Hg3 Hg 0.00000 0.63411 0.86589 1.00000
  Hg4 Hg 0.00000 0.36589 0.13411 1.00000
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