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Be2Hg3

Alexandria ALEX

Alex-ID: agm005506764 · Space group: I-42d (#122)

Basic Information

Formula
Be2Hg3
Alex-ID
agm005506764
Elements
2
Sites
10
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
179.02
ų
Cell a
8.6533
Å
Cell b
6.5691
Å
Cell c
6.5695
Å
α angle
82.39
°
β angle
48.80
°
γ angle
48.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2Hg3
Be
4.00 · 40.0%
Hg
6.00 · 60.0%

Energy & Stability

Energy above hull
0.4494
eV/atom
Formation energy
0.4494
eV/atom
Corrected total energy
-12.5769
eV
Raw total energy
-12.5769
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
4.2137
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_502_spg43

Decomposition

Hg Be

Computed at

2023-03-19 17:14:12.945366

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: agm005506764).

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 agm005506764
data_agm005506764
_cell_length_a     8.65327
_cell_length_b     6.56906
_cell_length_c     6.56949
_cell_angle_alpha  82.38894
_cell_angle_beta   48.80341
_cell_angle_gamma  48.80765
_cell_volume       179.01928
_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 0.92507 0.14654 0.50321 1.00000
  Be2 Be 0.42517 0.50321 0.14654 1.00000
  Be3 Be 0.10346 0.32493 0.82483 1.00000
  Be4 Be 0.74679 0.82483 0.32493 1.00000
  Hg1 Hg 0.45584 0.82505 0.32491 1.00000
  Hg2 Hg 0.39420 0.32491 0.82505 1.00000
  Hg3 Hg 0.42495 0.79416 0.85580 1.00000
  Hg4 Hg 0.92509 0.85580 0.79416 1.00000
  Hg5 Hg 0.79972 0.20028 0.20028 1.00000
  Hg6 Hg 0.04972 0.45028 0.45028 1.00000
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