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Be3Hg5

Alexandria ALEX

Alex-ID: agm005488926 · Space group: Cmmm (#65)

Basic Information

Formula
Be3Hg5
Alex-ID
agm005488926
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
146.66
ų
Cell a
5.9632
Å
Cell b
5.9632
Å
Cell c
4.1250
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be3Hg5
Be
3.00 · 37.5%
Hg
5.00 · 62.5%

Energy & Stability

Energy above hull
0.5924
eV/atom
Formation energy
0.5924
eV/atom
Corrected total energy
-8.2442
eV
Raw total energy
-8.2442
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0247
eV
DOS at Fermi level
1.9586
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_3_spg65

Decomposition

Hg Be

Computed at

2023-03-18 08:57:07.275855

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: agm005488926).

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 agm005488926
data_agm005488926
_cell_length_a     5.96321
_cell_length_b     5.96321
_cell_length_c     4.12504
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.01611
_cell_volume       146.66415
_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 0.50000 0.50000 0.00000 1.00000
  Be2 Be 0.77743 0.22257 0.50000 1.00000
  Be3 Be 0.22257 0.77743 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.50000 0.00000 1.00000
  Hg3 Hg 0.50000 0.00000 0.00000 1.00000
  Hg4 Hg 0.32023 0.32023 0.50000 1.00000
  Hg5 Hg 0.67977 0.67977 0.50000 1.00000
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