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Be2Hg

Alexandria ALEX

Alex-ID: agm005446158 · Space group: I4_1/amd (#141)

Basic Information

Formula
Be2Hg
Alex-ID
agm005446158
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
85.60
ų
Cell a
6.4968
Å
Cell b
6.4968
Å
Cell c
6.4968
Å
α angle
145.95
°
β angle
145.95
°
γ angle
48.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2Hg
Be
4.00 · 66.7%
Hg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.6904
eV/atom
Formation energy
0.6904
eV/atom
Corrected total energy
-11.4845
eV
Raw total energy
-11.4845
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3571
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2490_spg141

Decomposition

Hg Be

Computed at

2023-03-18 07:03:49.632978

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: agm005446158).

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 agm005446158
data_agm005446158
_cell_length_a     6.49679
_cell_length_b     6.49679
_cell_length_c     6.49679
_cell_angle_alpha  145.94737
_cell_angle_beta   145.94737
_cell_angle_gamma  48.92495
_cell_volume       85.60173
_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 0.90941 0.90941 0.00000 1.00000
  Be2 Be 0.84059 0.34059 0.50000 1.00000
  Be3 Be 0.09059 0.09059 0.00000 1.00000
  Be4 Be 0.65941 0.15941 0.50000 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Hg2 Hg 0.25000 0.75000 0.50000 1.00000
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