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Al3Hg3H2

Alexandria ALEX

Alex-ID: agm006471503 · Space group: P-1 (#2)

Basic Information

Formula
Al3Hg3H2
Alex-ID
agm006471503
Elements
3
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
297.21
ų
Cell a
2.9283
Å
Cell b
8.1429
Å
Cell c
13.9416
Å
α angle
66.03
°
β angle
96.36
°
γ angle
83.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3Hg3H2
Al
6.00 · 37.5%
Hg
6.00 · 37.5%
H
4.00 · 25.0%

Energy & Stability

Energy above hull
0.2032
eV/atom
Formation energy
0.1635
eV/atom
Corrected total energy
-34.9822
eV
Raw total energy
-34.9822
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0968
eV
DOS at Fermi level
2.5363
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_1723_spg2

Decomposition

Al Hg AlH3

Computed at

2024-02-26 14:26:04

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: agm006471503).

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 agm006471503
data_agm006471503
_cell_length_a     2.92826
_cell_length_b     8.14295
_cell_length_c     13.94157
_cell_angle_alpha  66.02554
_cell_angle_beta   96.36479
_cell_angle_gamma  83.45422
_cell_volume       297.21393
_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 0.74928 0.23526 0.64626 1.00000
  Al2 Al 0.06490 0.94599 0.10559 1.00000
  Al3 Al 0.93510 0.05401 0.89441 1.00000
  Al4 Al 0.25072 0.76474 0.35374 1.00000
  Al5 Al 0.40780 0.93293 0.76485 1.00000
  Al6 Al 0.59220 0.06707 0.23515 1.00000
  Hg1 Hg 0.35373 0.82392 0.59599 1.00000
  Hg2 Hg 0.90617 0.39126 0.11036 1.00000
  Hg3 Hg 0.09383 0.60874 0.88964 1.00000
  Hg4 Hg 0.64627 0.17608 0.40401 1.00000
  Hg5 Hg 0.24456 0.42055 0.74696 1.00000
  Hg6 Hg 0.75544 0.57945 0.25304 1.00000
  H1 H 0.05754 0.84886 0.01426 1.00000
  H2 H 0.65586 0.31598 0.51528 1.00000
  H3 H 0.34414 0.68402 0.48472 1.00000
  H4 H 0.94246 0.15114 0.98574 1.00000
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