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Al2HgGe2

Alexandria ALEX

Alex-ID: agm002907932 · Space group: I4/mmm (#139)

Basic Information

Formula
Al2HgGe2
Alex-ID
agm002907932
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
105.32
ų
Cell a
4.5497
Å
Cell b
4.5497
Å
Cell c
6.0198
Å
α angle
67.80
°
β angle
67.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2HgGe2
Ge
2.00 · 40.0%
Hg
1.00 · 20.0%
Al
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1135
eV/atom
Formation energy
0.1135
eV/atom
Corrected total energy
-16.5191
eV
Raw total energy
-16.5191
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.7800
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Al Hg Ge

Computed at

2017-04-08 22:12:18

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: agm002907932).

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 agm002907932
data_agm002907932
_cell_length_a     4.54966
_cell_length_b     4.54966
_cell_length_c     6.01981
_cell_angle_alpha  67.79688
_cell_angle_beta   67.79688
_cell_angle_gamma  90.00000
_cell_volume       105.32004
_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
  Ge1 Ge 0.37873 0.37873 0.24253 1.00000
  Ge2 Ge 0.62127 0.62127 0.75747 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.75000 0.25000 0.50000 1.00000
  Al2 Al 0.25000 0.75000 0.50000 1.00000
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