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Ca8Al4Hg

Alexandria ALEX

Alex-ID: agm098034696 · Space group: Pm (#6)

Basic Information

Formula
Ca8Al4Hg
Alex-ID
agm098034696
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
407.58
ų
Cell a
4.2458
Å
Cell b
10.0846
Å
Cell c
10.1667
Å
α angle
69.44
°
β angle
90.02
°
γ angle
89.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca8Al4Hg
Ca
8.00 · 61.5%
Al
4.00 · 30.8%
Hg
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1197
eV/atom
Formation energy
-0.1354
eV/atom
Corrected total energy
-33.1193
eV
Raw total energy
-33.1193
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0514
eV
DOS at Fermi level
8.0310
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_791_spg191

Decomposition

Ca8Al3 Ca2Hg CaAl2

Computed at

2025-06-02 03:53:12

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: agm098034696).

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 agm098034696
data_agm098034696
_cell_length_a     4.24582
_cell_length_b     10.08465
_cell_length_c     10.16666
_cell_angle_alpha  69.43783
_cell_angle_beta   90.01590
_cell_angle_gamma  89.91649
_cell_volume       407.57868
_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
  Ca1 Ca 0.65427 0.23298 0.12976 1.00000
  Ca2 Ca 0.65251 0.68027 0.13229 1.00000
  Ca3 Ca 0.65226 0.59060 0.77532 1.00000
  Ca4 Ca 0.65407 0.12053 0.57515 1.00000
  Ca5 Ca 0.65770 0.81527 0.40398 1.00000
  Ca6 Ca 0.15306 0.39531 0.34778 1.00000
  Ca7 Ca 0.15319 0.28469 0.79550 1.00000
  Ca8 Ca 0.15341 0.86323 0.83782 1.00000
  Al1 Al 0.15474 0.96038 0.14146 1.00000
  Al2 Al 0.15287 0.50458 0.01193 1.00000
  Al3 Al 0.65269 0.46431 0.53608 1.00000
  Al4 Al 0.15549 0.05872 0.36855 1.00000
  Hg1 Hg 0.65374 0.02914 0.94438 1.00000
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