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Be7Hg

Alexandria ALEX

Alex-ID: agm005497871 · Space group: Fm-3m (#225)

Basic Information

Formula
Be7Hg
Alex-ID
agm005497871
Elements
2
Sites
8
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
81.16
ų
Cell a
4.8599
Å
Cell b
4.8599
Å
Cell c
4.8599
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be7Hg
Be
7.00 · 87.5%
Hg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.3900
eV/atom
Formation energy
0.3900
eV/atom
Corrected total energy
-23.3243
eV
Raw total energy
-23.3243
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.5753
eV
DOS at Fermi level
2.8187
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7_0_spg225

Decomposition

Hg Be

Computed at

2023-03-18 08:53:05.727523

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: agm005497871).

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 agm005497871
data_agm005497871
_cell_length_a     4.85986
_cell_length_b     4.85986
_cell_length_c     4.85986
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       81.16253
_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 0.50000 0.00000 0.50000 1.00000
  Be3 Be 0.50000 0.00000 0.00000 1.00000
  Be4 Be 0.00000 0.00000 0.50000 1.00000
  Be5 Be 0.00000 0.50000 0.00000 1.00000
  Be6 Be 0.00000 0.50000 0.50000 1.00000
  Be7 Be 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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