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BeHgGe

Alexandria ALEX

Alex-ID: agm003043878 · Space group: Cmcm (#63)

Basic Information

Formula
BeHgGe
Alex-ID
agm003043878
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
107.58
ų
Cell a
3.5398
Å
Cell b
8.5563
Å
Cell c
3.6309
Å
α angle
90.00
°
β angle
90.00
°
γ angle
78.03
°

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
0.3108
eV/atom
Formation energy
0.3108
eV/atom
Corrected total energy
-15.5440
eV
Raw total energy
-15.5440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
2.1238
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_56_spg63

Decomposition

Be Hg Ge

Computed at

2015-04-26 19:20:41

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: agm003043878).

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 agm003043878
data_agm003043878
_cell_length_a     3.53977
_cell_length_b     8.55633
_cell_length_c     3.63093
_cell_angle_alpha  90.00399
_cell_angle_beta   89.99966
_cell_angle_gamma  78.02752
_cell_volume       107.57948
_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 0.18979 0.08712 0.37465 1.00000
  Be2 Be 0.26950 0.92900 0.87459 1.00000
  Ge1 Ge 0.66333 0.14150 0.87470 1.00000
  Ge2 Ge 0.79776 0.87396 0.37465 1.00000
  Hg1 Hg 0.42184 0.62293 0.87458 1.00000
  Hg2 Hg 0.03938 0.39283 0.37463 1.00000
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