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BeHg4Br

Alexandria ALEX

Alex-ID: agm005480177 · Space group: F-43m (#216)

Basic Information

Formula
BeHg4Br
Alex-ID
agm005480177
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
164.19
ų
Cell a
6.1464
Å
Cell b
6.1464
Å
Cell c
6.1464
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeHg4Br
Be
1.00 · 16.7%
Hg
4.00 · 66.7%
Br
1.00 · 16.7%

Energy & Stability

Energy above hull
0.7898
eV/atom
Formation energy
0.5342
eV/atom
Corrected total energy
-3.6375
eV
Raw total energy
-3.6375
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3421
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Be Hg BeBr2

Computed at

2023-03-18 07:29:54.606865

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: agm005480177).

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 agm005480177
data_agm005480177
_cell_length_a     6.14637
_cell_length_b     6.14637
_cell_length_c     6.14637
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       164.18826
_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
  Be1 Be 0.75000 0.75000 0.75000 1.00000
  Hg1 Hg 0.87404 0.37532 0.37532 1.00000
  Hg2 Hg 0.37532 0.37532 0.87404 1.00000
  Hg3 Hg 0.37532 0.87404 0.37532 1.00000
  Hg4 Hg 0.37532 0.37532 0.37532 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
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