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InCu2HgH6

Alexandria ALEX

Alex-ID: agm007694243 · Space group: P-1 (#2)

Basic Information

Formula
InCu2HgH6
Alex-ID
agm007694243
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
132.83
ų
Cell a
5.4660
Å
Cell b
7.8149
Å
Cell c
4.7750
Å
α angle
114.38
°
β angle
115.98
°
γ angle
108.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InCu2HgH6
In
1.00 · 10.0%
Cu
2.00 · 20.0%
Hg
1.00 · 10.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2885
eV/atom
Formation energy
0.2453
eV/atom
Corrected total energy
-28.4363
eV
Raw total energy
-28.4363
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1220
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_236_spg2

Decomposition

InH2 Cu HgH4

Computed at

2024-02-09 03:12:12

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: agm007694243).

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 agm007694243
data_agm007694243
_cell_length_a     5.46598
_cell_length_b     7.81491
_cell_length_c     4.77504
_cell_angle_alpha  114.38463
_cell_angle_beta   115.98499
_cell_angle_gamma  108.37916
_cell_volume       132.83160
_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
  In1 In 0.00000 0.50000 0.50000 1.00000
  Cu1 Cu 0.48676 0.63829 0.22731 1.00000
  Cu2 Cu 0.51324 0.36171 0.77269 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  H1 H 0.35276 0.77100 0.06170 1.00000
  H2 H 0.33753 0.63682 0.44535 1.00000
  H3 H 0.22853 0.34354 0.82157 1.00000
  H4 H 0.64724 0.22900 0.93830 1.00000
  H5 H 0.66247 0.36318 0.55465 1.00000
  H6 H 0.77147 0.65646 0.17843 1.00000
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