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Be(HgAu)2

Alexandria ALEX

Alex-ID: agm005409997 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Be(HgAu)2
Alex-ID
agm005409997
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
107.25
ų
Cell a
7.8878
Å
Cell b
7.8878
Å
Cell c
7.8878
Å
α angle
152.10
°
β angle
152.10
°
γ angle
39.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be(HgAu)2
Be
1.00 · 20.0%
Hg
2.00 · 40.0%
Au
2.00 · 40.0%

Energy & Stability

Energy above hull
0.5631
eV/atom
Formation energy
0.4855
eV/atom
Corrected total energy
-8.5753
eV
Raw total energy
-8.5753
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
0.9911
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

Be3Au5 BeAu3 Hg

Computed at

2023-03-17 10:40:35.270988

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: agm005409997).

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 agm005409997
data_agm005409997
_cell_length_a     7.88785
_cell_length_b     7.88785
_cell_length_c     7.88785
_cell_angle_alpha  152.10100
_cell_angle_beta   152.10100
_cell_angle_gamma  39.86582
_cell_volume       107.24567
_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 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.59424 0.59424 0.00000 1.00000
  Hg2 Hg 0.40576 0.40576 0.00000 1.00000
  Au1 Au 0.25000 0.75000 0.50000 1.00000
  Au2 Au 0.75000 0.25000 0.50000 1.00000
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