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Hg4AsIr

Alexandria ALEX

Alex-ID: agm005449080 · Space group: F-43m (#216)

Basic Information

Formula
Hg4AsIr
Alex-ID
agm005449080
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
128.00
ų
Cell a
5.6568
Å
Cell b
5.6568
Å
Cell c
5.6568
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg4AsIr
Hg
4.00 · 66.7%
As
1.00 · 16.7%
Ir
1.00 · 16.7%

Energy & Stability

Energy above hull
0.9605
eV/atom
Formation energy
0.8407
eV/atom
Corrected total energy
-9.9098
eV
Raw total energy
-9.9098
eV

Electronic Structure

Indirect band gap
0.3785
eV
Direct band gap
0.5770
eV
DOS at Fermi level
0.1585
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Hg As2Ir Ir

Computed at

2023-03-18 05:53:47.351074

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: agm005449080).

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 agm005449080
data_agm005449080
_cell_length_a     5.65684
_cell_length_b     5.65684
_cell_length_c     5.65684
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       127.99930
_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
  Hg1 Hg 0.87437 0.37521 0.37521 1.00000
  Hg2 Hg 0.37521 0.37521 0.87437 1.00000
  Hg3 Hg 0.37521 0.87437 0.37521 1.00000
  Hg4 Hg 0.37521 0.37521 0.37521 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.75000 0.75000 0.75000 1.00000
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