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Ac5Hg6

Alexandria ALEX

Alex-ID: agm005537583 · Space group: Immm (#71)

Basic Information

Formula
Ac5Hg6
Alex-ID
agm005537583
Elements
2
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
386.68
ų
Cell a
5.5790
Å
Cell b
8.1451
Å
Cell c
9.8375
Å
α angle
114.45
°
β angle
106.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5Hg6
Ac
5.00 · 45.5%
Hg
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0717
eV/atom
Formation energy
-0.3739
eV/atom
Corrected total energy
-26.8206
eV
Raw total energy
-26.8206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7682
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B6_93_spg71

Decomposition

AcHg Ac3Hg4

Computed at

2023-05-28 21:20:46.818887

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: agm005537583).

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 agm005537583
data_agm005537583
_cell_length_a     5.57904
_cell_length_b     8.14505
_cell_length_c     9.83750
_cell_angle_alpha  114.45419
_cell_angle_beta   106.47150
_cell_angle_gamma  90.00287
_cell_volume       386.68230
_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
  Ac1 Ac 0.00000 0.50000 0.00000 1.00000
  Ac2 Ac 0.67346 0.67346 0.34692 1.00000
  Ac3 Ac 0.32654 0.32654 0.65308 1.00000
  Ac4 Ac 0.35557 0.85557 0.71113 1.00000
  Ac5 Ac 0.64443 0.14443 0.28887 1.00000
  Hg1 Hg 0.50004 0.72524 0.00000 1.00000
  Hg2 Hg 0.49996 0.27476 1.00000 1.00000
  Hg3 Hg 0.82996 0.08651 0.65992 1.00000
  Hg4 Hg 0.82997 0.57341 0.65992 1.00000
  Hg5 Hg 0.17004 0.91349 0.34008 1.00000
  Hg6 Hg 0.17003 0.42659 0.34008 1.00000
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