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Ac6Hg5Br

Alexandria ALEX

Alex-ID: agm006132001 · Space group: Immm (#71)

Basic Information

Formula
Ac6Hg5Br
Alex-ID
agm006132001
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
396.99
ų
Cell a
5.6887
Å
Cell b
8.1451
Å
Cell c
9.9036
Å
α angle
114.28
°
β angle
106.69
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Hg5Br
Ac
6.00 · 50.0%
Hg
5.00 · 41.7%
Br
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0787
eV/atom
Formation energy
-0.5226
eV/atom
Corrected total energy
-34.3989
eV
Raw total energy
-34.3989
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
14.8925
Total magnetisation
-0.0041
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Ac AcHg AcBr3

Computed at

2023-08-19 12:46:39.013565

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: agm006132001).

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 agm006132001
data_agm006132001
_cell_length_a     5.68868
_cell_length_b     8.14506
_cell_length_c     9.90360
_cell_angle_alpha  114.28466
_cell_angle_beta   106.68507
_cell_angle_gamma  89.99441
_cell_volume       396.98999
_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 0.83478 0.58477 0.66946 1.00000
  Ac2 Ac 0.83481 0.08467 0.66946 1.00000
  Ac3 Ac 0.49996 0.74956 0.00000 1.00000
  Ac4 Ac 0.50004 0.25044 1.00000 1.00000
  Ac5 Ac 0.16519 0.91533 0.33054 1.00000
  Ac6 Ac 0.16522 0.41523 0.33054 1.00000
  Hg1 Hg 0.67048 0.17042 0.34084 1.00000
  Hg2 Hg 0.33175 0.33178 0.66358 1.00000
  Hg3 Hg 0.00000 0.50000 0.00000 1.00000
  Hg4 Hg 0.66825 0.66822 0.33642 1.00000
  Hg5 Hg 0.32952 0.82958 0.65916 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
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