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CuHgAs

Alexandria ALEX

Alex-ID: agm005695000 · Space group: C2/m (#12)

Basic Information

Formula
CuHgAs
Alex-ID
agm005695000
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
135.61
ų
Cell a
3.8295
Å
Cell b
4.3540
Å
Cell c
10.3134
Å
α angle
118.54
°
β angle
101.95
°
γ angle
63.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuHgAs
Cu
2.00 · 33.3%
Hg
2.00 · 33.3%
As
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1106
eV/atom
Formation energy
0.1106
eV/atom
Corrected total energy
-17.6775
eV
Raw total energy
-17.6775
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0456
eV
DOS at Fermi level
1.8405
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_5089_spg1

Decomposition

Cu Hg As

Computed at

2023-06-17 07:30:49.725558

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: agm005695000).

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 agm005695000
data_agm005695000
_cell_length_a     3.82952
_cell_length_b     4.35403
_cell_length_c     10.31341
_cell_angle_alpha  118.53605
_cell_angle_beta   101.94625
_cell_angle_gamma  63.84869
_cell_volume       135.60744
_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
  Cu1 Cu 0.75577 0.87396 0.39661 1.00000
  Cu2 Cu 0.24423 0.12604 0.60339 1.00000
  Hg1 Hg 0.84507 0.42135 0.10085 1.00000
  Hg2 Hg 0.15493 0.57865 0.89915 1.00000
  As1 As 0.07022 0.21576 0.37031 1.00000
  As2 As 0.92978 0.78424 0.62969 1.00000
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