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BeHgGe

Alexandria ALEX

Alex-ID: agm003043881 · Space group: Cm (#8)

Basic Information

Formula
BeHgGe
Alex-ID
agm003043881
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
123.12
ų
Cell a
3.6028
Å
Cell b
11.6708
Å
Cell c
3.6029
Å
α angle
72.57
°
β angle
60.03
°
γ angle
72.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeHgGe
Be
2.00 · 33.3%
Ge
2.00 · 33.3%
Hg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2408
eV/atom
Formation energy
0.2408
eV/atom
Corrected total energy
-15.9641
eV
Raw total energy
-15.9641
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
0.8802
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_317_spg166

Decomposition

Be Hg Ge

Computed at

2015-04-26 21:50:57

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: agm003043881).

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 agm003043881
data_agm003043881
_cell_length_a     3.60277
_cell_length_b     11.67080
_cell_length_c     3.60294
_cell_angle_alpha  72.57443
_cell_angle_beta   60.02888
_cell_angle_gamma  72.53746
_cell_volume       123.12000
_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 0.79332 0.00608 0.09212 1.00000
  Be2 Be 0.45762 0.00962 0.75642 1.00000
  Ge1 Ge 0.04126 0.13819 0.34058 1.00000
  Ge2 Ge 0.21007 0.87734 0.50815 1.00000
  Hg1 Hg 0.71158 0.62960 0.00138 1.00000
  Hg2 Hg 0.53396 0.38651 0.82507 1.00000
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