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Ac8GaHg2

Alexandria ALEX

Alex-ID: agm003531124 · Space group: C2/m (#12)

Basic Information

Formula
Ac8GaHg2
Alex-ID
agm003531124
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
419.27
ų
Cell a
5.6784
Å
Cell b
7.6406
Å
Cell c
10.4925
Å
α angle
106.27
°
β angle
105.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8GaHg2
Ac
8.00 · 72.7%
Ga
1.00 · 9.1%
Hg
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0609
eV/atom
Formation energy
-0.1959
eV/atom
Corrected total energy
-38.7736
eV
Raw total energy
-38.7736
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2372
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

Ac5Ga3 Ac AcHg

Computed at

2022-03-15 07:51:21.432341

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: agm003531124).

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 agm003531124
data_agm003531124
_cell_length_a     5.67838
_cell_length_b     7.64058
_cell_length_c     10.49248
_cell_angle_alpha  106.27220
_cell_angle_beta   105.69955
_cell_angle_gamma  90.00000
_cell_volume       419.27172
_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 0.41028 0.54372 0.82055 1.00000
  Ac2 Ac 0.66441 0.98161 0.32883 1.00000
  Ac3 Ac 0.79927 0.67214 0.59854 1.00000
  Ac4 Ac 0.98022 0.22237 0.96045 1.00000
  Ac5 Ac 0.20073 0.32786 0.40146 1.00000
  Ac6 Ac 0.33559 0.01839 0.67117 1.00000
  Ac7 Ac 0.58972 0.45628 0.17945 1.00000
  Ac8 Ac 0.01978 0.77763 0.03956 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Hg1 Hg 0.82230 0.26856 0.64460 1.00000
  Hg2 Hg 0.17770 0.73144 0.35540 1.00000
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