Navigation

HEAS Data Platform · Materials Science Database

Fe(CuHg)2

Alexandria ALEX

Alex-ID: agm005407575 · Space group: I4/mmm (#139)

Basic Information

Formula
Fe(CuHg)2
Alex-ID
agm005407575
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
94.24
ų
Cell a
6.5980
Å
Cell b
6.5980
Å
Cell c
6.5980
Å
α angle
144.95
°
β angle
144.95
°
γ angle
50.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe(CuHg)2
Fe
1.00 · 20.0%
Cu
2.00 · 40.0%
Hg
2.00 · 40.0%

Energy & Stability

Energy above hull
0.7587
eV/atom
Formation energy
0.7587
eV/atom
Corrected total energy
-13.7111
eV
Raw total energy
-13.7111
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0232
eV
DOS at Fermi level
4.9065
Total magnetisation
3.1095
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Fe Cu Hg

Computed at

2023-03-17 15:38:12.221012

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: agm005407575).

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 agm005407575
data_agm005407575
_cell_length_a     6.59796
_cell_length_b     6.59796
_cell_length_c     6.59796
_cell_angle_alpha  144.95379
_cell_angle_beta   144.95379
_cell_angle_gamma  50.40339
_cell_volume       94.24161
_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
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.59425 0.59425 0.00000 1.00000
  Cu2 Cu 0.40575 0.40575 0.00000 1.00000
  Hg1 Hg 0.25000 0.75000 0.50000 1.00000
  Hg2 Hg 0.75000 0.25000 0.50000 1.00000
Get direct link