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CaHg5

Alexandria ALEX

Alex-ID: agm005545581 · Space group: P6/mmm (#191)

Basic Information

Formula
CaHg5
Alex-ID
agm005545581
Elements
2
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
153.64
ų
Cell a
5.2514
Å
Cell b
5.2516
Å
Cell c
6.4328
Å
α angle
90.29
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaHg5
Ca
1.00 · 16.7%
Hg
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0289
eV/atom
Formation energy
-0.2063
eV/atom
Corrected total energy
-5.0443
eV
Raw total energy
-5.0443
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0581
eV
DOS at Fermi level
1.5266
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_210_spg12

Decomposition

CaHg3 Hg

Computed at

2023-05-29 20:26:52.132799

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: agm005545581).

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 agm005545581
data_agm005545581
_cell_length_a     5.25142
_cell_length_b     5.25160
_cell_length_c     6.43275
_cell_angle_alpha  90.29394
_cell_angle_beta   89.99998
_cell_angle_gamma  119.99930
_cell_volume       153.63549
_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 0.30559 0.61117 0.11115 1.00000
  Hg1 Hg 0.97146 0.94292 0.86094 1.00000
  Hg2 Hg 0.30553 0.61106 0.61113 1.00000
  Hg3 Hg 0.63965 0.27930 0.36126 1.00000
  Hg4 Hg 0.63813 0.27626 0.86088 1.00000
  Hg5 Hg 0.97298 0.94596 0.36131 1.00000
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