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Ba4Mg2Hg

Alexandria ALEX

Alex-ID: agm096023937 · Space group: Pmm2 (#25)

Basic Information

Formula
Ba4Mg2Hg
Alex-ID
agm096023937
Elements
3
Sites
7
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
328.21
ų
Cell a
5.1074
Å
Cell b
5.0373
Å
Cell c
12.7573
Å
α angle
90.01
°
β angle
89.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Mg2Hg
Ba
4.00 · 57.1%
Mg
2.00 · 28.6%
Hg
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1000
eV/atom
Formation energy
-0.0910
eV/atom
Corrected total energy
-11.8785
eV
Raw total energy
-11.8785
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0473
eV
DOS at Fermi level
6.6836
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6182_spg47

Decomposition

Ba2Hg BaMg2 Ba

Computed at

2025-04-10 22:31:42

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: agm096023937).

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 agm096023937
data_agm096023937
_cell_length_a     5.10740
_cell_length_b     5.03727
_cell_length_c     12.75726
_cell_angle_alpha  90.00515
_cell_angle_beta   89.96133
_cell_angle_gamma  89.99938
_cell_volume       328.21084
_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 0.71466 0.50014 0.85112 1.00000
  Ba2 Ba 0.71358 0.99997 0.33852 1.00000
  Ba3 Ba 0.21386 0.00001 0.62809 1.00000
  Ba4 Ba 0.21407 0.50005 0.14257 1.00000
  Mg1 Mg 0.21510 0.99983 0.93527 1.00000
  Mg2 Mg 0.71414 0.50001 0.54487 1.00000
  Hg1 Hg 0.71459 1.00000 0.05955 1.00000
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