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Ca8AlHg4

Alexandria ALEX

Alex-ID: agm097328008 · Space group: Pm (#6)

Basic Information

Formula
Ca8AlHg4
Alex-ID
agm097328008
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
407.82
ų
Cell a
4.0192
Å
Cell b
10.6039
Å
Cell c
9.9617
Å
α angle
73.86
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca8AlHg4
Ca
8.00 · 61.5%
Al
1.00 · 7.7%
Hg
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0919
eV/atom
Formation energy
-0.3004
eV/atom
Corrected total energy
-25.1111
eV
Raw total energy
-25.1111
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1997
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1853_spg8

Decomposition

Ca3Hg2 Ca2Hg CaAl2

Computed at

2025-06-02 10:18:23

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: agm097328008).

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 agm097328008
data_agm097328008
_cell_length_a     4.01919
_cell_length_b     10.60386
_cell_length_c     9.96174
_cell_angle_alpha  73.85613
_cell_angle_beta   90.00572
_cell_angle_gamma  90.00088
_cell_volume       407.81691
_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 0.88461 0.26391 0.10787 1.00000
  Ca2 Ca 0.38504 0.59411 0.20543 1.00000
  Ca3 Ca 0.88469 0.68329 0.56738 1.00000
  Ca4 Ca 0.88469 0.13930 0.75293 1.00000
  Ca5 Ca 0.38435 0.92976 0.30410 1.00000
  Ca6 Ca 0.38455 0.22432 0.43079 1.00000
  Ca7 Ca 0.38471 0.41538 0.78150 1.00000
  Ca8 Ca 0.38464 0.82967 0.82092 1.00000
  Al1 Al 0.38464 0.08011 0.99443 1.00000
  Hg1 Hg 0.88456 0.85910 0.08023 1.00000
  Hg2 Hg 0.88481 0.57616 0.92919 1.00000
  Hg3 Hg 0.88445 0.42567 0.48834 1.00000
  Hg4 Hg 0.88427 0.97922 0.53688 1.00000
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