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Co8Hg

Alexandria ALEX

Alex-ID: agm005501643 · Space group: I4/mmm (#139)

Basic Information

Formula
Co8Hg
Alex-ID
agm005501643
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
108.54
ų
Cell a
5.7705
Å
Cell b
5.7705
Å
Cell c
5.7705
Å
α angle
95.63
°
β angle
95.63
°
γ angle
143.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co8Hg
Co
8.00 · 88.9%
Hg
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1870
eV/atom
Formation energy
0.1870
eV/atom
Corrected total energy
-55.6680
eV
Raw total energy
-55.6680
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2616
Total magnetisation
13.1896
μB

Additional Information

Prototype ID

AB8_0_spg139

Decomposition

Hg Co

Computed at

2023-03-19 12:39:08.419601

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: agm005501643).

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 agm005501643
data_agm005501643
_cell_length_a     5.77052
_cell_length_b     5.77052
_cell_length_c     5.77052
_cell_angle_alpha  95.62754
_cell_angle_beta   95.62754
_cell_angle_gamma  143.50198
_cell_volume       108.54296
_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
  Co1 Co 0.65387 0.00000 0.65387 1.00000
  Co2 Co 0.34613 0.00000 0.34613 1.00000
  Co3 Co 0.00000 0.34613 0.34613 1.00000
  Co4 Co 0.68160 0.31840 0.00000 1.00000
  Co5 Co 0.31840 0.31840 0.63681 1.00000
  Co6 Co 0.00000 0.65387 0.65387 1.00000
  Co7 Co 0.68160 0.68160 0.36319 1.00000
  Co8 Co 0.31840 0.68160 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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