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Ba7Mg3Hg2

Alexandria ALEX

Alex-ID: agm101650487 · Space group: P1 (#1)

Basic Information

Formula
Ba7Mg3Hg2
Alex-ID
agm101650487
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
533.32
ų
Cell a
7.7367
Å
Cell b
8.0382
Å
Cell c
11.5983
Å
α angle
83.15
°
β angle
85.15
°
γ angle
48.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba7Mg3Hg2
Ba
7.00 · 58.3%
Mg
3.00 · 25.0%
Hg
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0771
eV/atom
Formation energy
-0.1347
eV/atom
Corrected total energy
-20.5818
eV
Raw total energy
-20.5818
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0185
eV
DOS at Fermi level
14.9004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_815_spg1

Decomposition

Ba2Hg BaMg2 Ba

Computed at

2025-05-17 02:29:42

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: agm101650487).

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 agm101650487
data_agm101650487
_cell_length_a     7.73673
_cell_length_b     8.03821
_cell_length_c     11.59830
_cell_angle_alpha  83.14961
_cell_angle_beta   85.15086
_cell_angle_gamma  48.13534
_cell_volume       533.31663
_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 0.94834 0.37396 0.56942 1.00000
  Ba2 Ba 0.53967 0.92959 0.79091 1.00000
  Ba3 Ba 0.19948 0.69234 0.67002 1.00000
  Ba4 Ba 0.75060 0.28865 0.90749 1.00000
  Ba5 Ba 0.50821 0.09447 0.14593 1.00000
  Ba6 Ba 0.15009 0.70718 0.32178 1.00000
  Ba7 Ba 0.84168 0.39838 0.21770 1.00000
  Mg1 Mg 0.08707 0.68985 0.01266 1.00000
  Mg2 Mg 0.45725 0.89603 0.43131 1.00000
  Mg3 Mg 0.62171 0.15781 0.49335 1.00000
  Hg1 Hg 0.08442 0.42440 0.88240 1.00000
  Hg2 Hg 0.31147 0.84736 0.05702 1.00000
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