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BeHg2

Alexandria ALEX

Alex-ID: agm005446153 · Space group: I4_1/amd (#141)

Basic Information

Formula
BeHg2
Alex-ID
agm005446153
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
112.83
ų
Cell a
12.0553
Å
Cell b
12.0553
Å
Cell c
12.0553
Å
α angle
165.30
°
β angle
165.30
°
γ angle
20.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeHg2
Be
2.00 · 33.3%
Hg
4.00 · 66.7%

Energy & Stability

Energy above hull
0.4452
eV/atom
Formation energy
0.4452
eV/atom
Corrected total energy
-6.2251
eV
Raw total energy
-6.2251
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
2.0818
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1922_spg141

Decomposition

Hg Be

Computed at

2023-03-19 05:37:45.102511

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: agm005446153).

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 agm005446153
data_agm005446153
_cell_length_a     12.05528
_cell_length_b     12.05528
_cell_length_c     12.05528
_cell_angle_alpha  165.29786
_cell_angle_beta   165.29786
_cell_angle_gamma  20.84982
_cell_volume       112.83265
_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 0.00000 0.00000 0.00000 1.00000
  Be2 Be 0.75000 0.25000 0.50000 1.00000
  Hg1 Hg 0.56801 0.56801 0.00000 1.00000
  Hg2 Hg 0.18199 0.68199 0.50000 1.00000
  Hg3 Hg 0.43199 0.43199 0.00000 1.00000
  Hg4 Hg 0.31801 0.81801 0.50000 1.00000
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