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Hf5Co4Hg

Alexandria ALEX

Alex-ID: agm006058748 · Space group: P4/mmm (#123)

Basic Information

Formula
Hf5Co4Hg
Alex-ID
agm006058748
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
167.08
ų
Cell a
3.1206
Å
Cell b
3.1206
Å
Cell c
17.1576
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf5Co4Hg
Hf
5.00 · 50.0%
Co
4.00 · 40.0%
Hg
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0382
eV/atom
Formation energy
-0.3117
eV/atom
Corrected total energy
-81.7405
eV
Raw total energy
-81.7405
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
5.0460
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB4C5_22_spg123

Decomposition

HfCo Hg Hf2Hg

Computed at

2023-10-19 12:17:55

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: agm006058748).

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 agm006058748
data_agm006058748
_cell_length_a     3.12058
_cell_length_b     3.12058
_cell_length_c     17.15764
_cell_angle_alpha  89.99722
_cell_angle_beta   89.99662
_cell_angle_gamma  90.02056
_cell_volume       167.08103
_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
  Hf1 Hf 0.49996 0.49999 0.12927 1.00000
  Hf2 Hf 0.50015 0.50014 0.31465 1.00000
  Hf3 Hf 0.50000 0.50000 0.50000 1.00000
  Hf4 Hf 0.49985 0.49986 0.68535 1.00000
  Hf5 Hf 0.50004 0.50001 0.87073 1.00000
  Co1 Co 0.00007 0.00008 0.22440 1.00000
  Co2 Co 0.00012 0.00012 0.40818 1.00000
  Co3 Co 0.99988 0.99988 0.59182 1.00000
  Co4 Co 0.99993 0.99992 0.77560 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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