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Cu2AgH6Pb

Alexandria ALEX

Alex-ID: agm008023918 · Space group: C2/c (#15)

Basic Information

Formula
Cu2AgH6Pb
Alex-ID
agm008023918
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
244.49
ų
Cell a
8.6533
Å
Cell b
8.6533
Å
Cell c
3.4653
Å
α angle
84.85
°
β angle
84.85
°
γ angle
107.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2AgH6Pb
Cu
4.00 · 20.0%
Ag
2.00 · 10.0%
H
12.00 · 60.0%
Pb
2.00 · 10.0%

Energy & Stability

Energy above hull
0.2495
eV/atom
Formation energy
0.2145
eV/atom
Corrected total energy
-64.3458
eV
Raw total energy
-64.3458
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
3.6706
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_755_spg15

Decomposition

Cu Ag H6Pb

Computed at

2024-10-22 08:58:22.146997

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: agm008023918).

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 agm008023918
data_agm008023918
_cell_length_a     8.65329
_cell_length_b     8.65329
_cell_length_c     3.46526
_cell_angle_alpha  84.84586
_cell_angle_beta   84.84586
_cell_angle_gamma  107.57251
_cell_volume       244.49180
_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 0.18288 0.31984 0.14309 1.00000
  Cu2 Cu 0.68016 0.81712 0.35691 1.00000
  Cu3 Cu 0.81712 0.68016 0.85691 1.00000
  Cu4 Cu 0.31984 0.18288 0.64309 1.00000
  Ag1 Ag 0.40920 0.59080 0.75000 1.00000
  Ag2 Ag 0.59080 0.40920 0.25000 1.00000
  H1 H 0.27149 0.98391 0.70517 1.00000
  H2 H 0.01609 0.72851 0.79483 1.00000
  H3 H 0.72851 0.01609 0.29483 1.00000
  H4 H 0.98391 0.27149 0.20517 1.00000
  H5 H 0.28160 0.18100 0.15137 1.00000
  H6 H 0.81900 0.71840 0.34863 1.00000
  H7 H 0.71840 0.81900 0.84863 1.00000
  H8 H 0.18100 0.28160 0.65137 1.00000
  H9 H 0.51875 0.21525 0.57364 1.00000
  H10 H 0.78475 0.48125 0.92636 1.00000
  H11 H 0.48125 0.78475 0.42636 1.00000
  H12 H 0.21525 0.51875 0.07364 1.00000
  Pb1 Pb 0.79894 0.20106 0.75000 1.00000
  Pb2 Pb 0.20106 0.79894 0.25000 1.00000
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