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BeSiHg

Alexandria ALEX

Alex-ID: agm003047366 · Space group: C2/m (#12)

Basic Information

Formula
BeSiHg
Alex-ID
agm003047366
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
114.10
ų
Cell a
9.3499
Å
Cell b
4.0188
Å
Cell c
3.4423
Å
α angle
115.38
°
β angle
78.94
°
γ angle
99.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeSiHg
Be
2.00 · 33.3%
Si
2.00 · 33.3%
Hg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2630
eV/atom
Formation energy
0.2630
eV/atom
Corrected total energy
-17.4423
eV
Raw total energy
-17.4423
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0498
eV
DOS at Fermi level
1.2182
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1008_spg12

Decomposition

Be Si Hg

Computed at

2015-04-26 18:35:03

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: agm003047366).

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 agm003047366
data_agm003047366
_cell_length_a     9.34986
_cell_length_b     4.01877
_cell_length_c     3.44230
_cell_angle_alpha  115.37960
_cell_angle_beta   78.93832
_cell_angle_gamma  99.92495
_cell_volume       114.09601
_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 0.05782 0.07307 0.26188 1.00000
  Be2 Be 0.97488 0.51291 0.02460 1.00000
  Si1 Si 0.13851 0.67377 0.51973 1.00000
  Si2 Si 0.89412 0.91214 0.76680 1.00000
  Hg1 Hg 0.39870 0.01450 0.55716 1.00000
  Hg2 Hg 0.63452 0.56764 0.72377 1.00000
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