Navigation

HEAS Data Platform · Materials Science Database

HfCuHg

Alexandria ALEX

Alex-ID: agm005674335 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
HfCuHg
Alex-ID
agm005674335
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
110.78
ų
Cell a
3.3306
Å
Cell b
4.1388
Å
Cell c
8.2071
Å
α angle
90.00
°
β angle
101.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfCuHg
Hf
2.00 · 33.3%
Cu
2.00 · 33.3%
Hg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0730
eV/atom
Formation energy
-0.0246
eV/atom
Corrected total energy
-29.0959
eV
Raw total energy
-29.0959
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
4.3080
Total magnetisation
0.5519
μB

Additional Information

Prototype ID

ABC_56_spg63

Decomposition

Hf7Cu10 Hg Hf2Hg

Computed at

2023-06-17 06:33:51.940573

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: agm005674335).

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 agm005674335
data_agm005674335
_cell_length_a     3.33055
_cell_length_b     4.13885
_cell_length_c     8.20708
_cell_angle_alpha  90.00000
_cell_angle_beta   101.70702
_cell_angle_gamma  90.00000
_cell_volume       110.77843
_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 0.59314 0.75000 0.18628 1.00000
  Hf2 Hf 0.40686 0.25000 0.81372 1.00000
  Cu1 Cu 0.95902 0.75000 0.91804 1.00000
  Cu2 Cu 0.04098 0.25000 0.08196 1.00000
  Hg1 Hg 0.79555 0.75000 0.59110 1.00000
  Hg2 Hg 0.20445 0.25000 0.40890 1.00000
Get direct link