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Al2Hg3Ge2

Alexandria ALEX

Alex-ID: agm009744575 · Space group: Cmmm (#65)

Basic Information

Formula
Al2Hg3Ge2
Alex-ID
agm009744575
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
151.22
ų
Cell a
14.6122
Å
Cell b
14.6122
Å
Cell c
2.9101
Å
α angle
90.00
°
β angle
90.00
°
γ angle
165.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Hg3Ge2
Al
2.00 · 28.6%
Hg
3.00 · 42.9%
Ge
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1550
eV/atom
Formation energy
0.1550
eV/atom
Corrected total energy
-16.7239
eV
Raw total energy
-16.7238
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0270
eV
DOS at Fermi level
1.4438
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_622_spg2

Decomposition

Al Hg Ge

Computed at

2024-03-10 01:09:07.515662

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: agm009744575).

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 agm009744575
data_agm009744575
_cell_length_a     14.61223
_cell_length_b     14.61223
_cell_length_c     2.91009
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  165.91462
_cell_volume       151.21756
_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
  Al1 Al 0.84213 0.15787 0.00000 1.00000
  Al2 Al 0.15787 0.84213 0.00000 1.00000
  Hg1 Hg 0.58656 0.41344 0.50000 1.00000
  Hg2 Hg 0.41344 0.58656 0.50000 1.00000
  Hg3 Hg 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.71280 0.28720 0.50000 1.00000
  Ge2 Ge 0.28720 0.71280 0.50000 1.00000
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