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Cu2H6IrPb

Alexandria ALEX

Alex-ID: agm007707245 · Space group: C2/c (#15)

Basic Information

Formula
Cu2H6IrPb
Alex-ID
agm007707245
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
206.05
ų
Cell a
7.5178
Å
Cell b
7.5178
Å
Cell c
4.6160
Å
α angle
65.73
°
β angle
114.27
°
γ angle
115.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2H6IrPb
Cu
4.00 · 20.0%
H
12.00 · 60.0%
Ir
2.00 · 10.0%
Pb
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1186
eV/atom
Formation energy
0.0836
eV/atom
Corrected total energy
-78.9839
eV
Raw total energy
-78.9839
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0213
eV
DOS at Fermi level
3.8545
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_307_spg15

Decomposition

Cu H6Pb Ir

Computed at

2025-05-27 18:44:26

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: agm007707245).

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 agm007707245
data_agm007707245
_cell_length_a     7.51778
_cell_length_b     7.51778
_cell_length_c     4.61605
_cell_angle_alpha  65.73490
_cell_angle_beta   114.26510
_cell_angle_gamma  115.31378
_cell_volume       206.05485
_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 0.65240 0.17535 0.54237 1.00000
  Cu2 Cu 0.17561 0.65194 0.95707 1.00000
  Cu3 Cu 0.34806 0.82439 0.45707 1.00000
  Cu4 Cu 0.82465 0.34760 0.04237 1.00000
  H1 H 0.11944 0.38324 0.07933 1.00000
  H2 H 0.38363 0.11896 0.41921 1.00000
  H3 H 0.88104 0.61637 0.91921 1.00000
  H4 H 0.61676 0.88056 0.57933 1.00000
  H5 H 0.75227 0.12970 0.95665 1.00000
  H6 H 0.13010 0.75156 0.54265 1.00000
  H7 H 0.24844 0.86990 0.04265 1.00000
  H8 H 0.87030 0.24773 0.45665 1.00000
  H9 H 0.58985 0.40666 0.63045 1.00000
  H10 H 0.40708 0.58932 0.86814 1.00000
  H11 H 0.41068 0.59292 0.36814 1.00000
  H12 H 0.59334 0.41015 0.13045 1.00000
  Ir1 Ir 0.37387 0.37344 0.24928 1.00000
  Ir2 Ir 0.62656 0.62613 0.74928 1.00000
  Pb1 Pb 0.83392 0.83344 0.24932 1.00000
  Pb2 Pb 0.16656 0.16608 0.74932 1.00000
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