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CuHgB

Alexandria ALEX

Alex-ID: agm002103751 · Space group: C2/m (#12)

Basic Information

Formula
CuHgB
Alex-ID
agm002103751
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
101.97
ų
Cell a
3.8673
Å
Cell b
5.4114
Å
Cell c
5.4131
Å
α angle
65.86
°
β angle
82.16
°
γ angle
81.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuHgB
B
2.00 · 33.3%
Hg
2.00 · 33.3%
Cu
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4565
eV/atom
Formation energy
0.4565
eV/atom
Corrected total energy
-19.6575
eV
Raw total energy
-19.6575
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0203
eV
DOS at Fermi level
1.6406
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_3276_spg12

Decomposition

Cu Hg B

Computed at

2021-09-27 04:40:20

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: agm002103751).

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 agm002103751
data_agm002103751
_cell_length_a     3.86730
_cell_length_b     5.41142
_cell_length_c     5.41308
_cell_angle_alpha  65.86215
_cell_angle_beta   82.16011
_cell_angle_gamma  81.98922
_cell_volume       101.97276
_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
  B1 B 0.49955 0.14020 0.35976 1.00000
  B2 B 0.50045 0.85980 0.64024 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
  Hg2 Hg 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.50000 0.50000 0.00000 1.00000
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