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HgAuI

Alexandria ALEX

Alex-ID: agm005702628 · Space group: Cmme (#67)

Basic Information

Formula
HgAuI
Alex-ID
agm005702628
Elements
3
Sites
6
Space group
Cmme (#67)
Crystal system
orthorhombic
Volume
182.24
ų
Cell a
4.2632
Å
Cell b
6.6985
Å
Cell c
6.7151
Å
α angle
71.87
°
β angle
90.00
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgAuI
Hg
2.00 · 33.3%
Au
2.00 · 33.3%
I
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1458
eV/atom
Formation energy
0.0042
eV/atom
Corrected total energy
-10.3517
eV
Raw total energy
-10.3517
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1372
eV
DOS at Fermi level
1.6535
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2170_spg10

Decomposition

Au HgI

Computed at

2023-06-17 16:55:31.271911

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: agm005702628).

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 agm005702628
data_agm005702628
_cell_length_a     4.26316
_cell_length_b     6.69851
_cell_length_c     6.71514
_cell_angle_alpha  71.86793
_cell_angle_beta   89.99530
_cell_angle_gamma  89.99490
_cell_volume       182.24052
_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 0.89535 0.67100 0.65398 1.00000
  Hg2 Hg 0.89580 0.17094 0.15403 1.00000
  Au1 Au 0.39558 0.42117 0.90412 1.00000
  Au2 Au 0.39550 0.92103 0.40397 1.00000
  I1 I 0.55349 0.67105 0.15406 1.00000
  I2 I 0.23909 0.17105 0.65405 1.00000
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