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Hf2Cu2Hg3

Alexandria ALEX

Alex-ID: agm010069066 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Hf2Cu2Hg3
Alex-ID
agm010069066
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
136.23
ų
Cell a
5.8959
Å
Cell b
5.8959
Å
Cell c
7.3925
Å
α angle
82.52
°
β angle
82.52
°
γ angle
32.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2Cu2Hg3
Hf
2.00 · 28.6%
Cu
2.00 · 28.6%
Hg
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1618
eV/atom
Formation energy
0.0782
eV/atom
Corrected total energy
-28.7619
eV
Raw total energy
-28.7619
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0743
eV
DOS at Fermi level
4.2825
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_1645_spg2

Decomposition

Hf7Cu10 Hg Hf2Hg

Computed at

2024-03-11 20:59:31.518839

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: agm010069066).

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 agm010069066
data_agm010069066
_cell_length_a     5.89593
_cell_length_b     5.89593
_cell_length_c     7.39251
_cell_angle_alpha  82.51501
_cell_angle_beta   82.51501
_cell_angle_gamma  32.34888
_cell_volume       136.23173
_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 0.63429 0.63429 0.06480 1.00000
  Hf2 Hf 0.36571 0.36571 0.93520 1.00000
  Cu1 Cu 0.05617 0.05617 0.79791 1.00000
  Cu2 Cu 0.94383 0.94383 0.20209 1.00000
  Hg1 Hg 0.24591 0.24591 0.33133 1.00000
  Hg2 Hg 0.50000 0.50000 0.50000 1.00000
  Hg3 Hg 0.75409 0.75409 0.66867 1.00000
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