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CsCu2H6Pb

Alexandria ALEX

Alex-ID: agm007765342 · Space group: P-1 (#2)

Basic Information

Formula
CsCu2H6Pb
Alex-ID
agm007765342
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
304.11
ų
Cell a
6.6679
Å
Cell b
7.6789
Å
Cell c
6.8691
Å
α angle
110.20
°
β angle
112.24
°
γ angle
87.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCu2H6Pb
Cs
2.00 · 10.0%
Cu
4.00 · 20.0%
H
12.00 · 60.0%
Pb
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1389
eV/atom
Formation energy
0.0351
eV/atom
Corrected total energy
-63.9447
eV
Raw total energy
-63.9447
eV

Electronic Structure

Indirect band gap
0.8973
eV
Direct band gap
1.0798
eV
DOS at Fermi level
-0.0201
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_3157_spg2

Decomposition

CsH10 Cs4Pb9 Pb Cu

Computed at

2025-05-27 02:34:56

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: agm007765342).

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 agm007765342
data_agm007765342
_cell_length_a     6.66789
_cell_length_b     7.67886
_cell_length_c     6.86909
_cell_angle_alpha  110.19940
_cell_angle_beta   112.23886
_cell_angle_gamma  87.29290
_cell_volume       304.11189
_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
  Cs1 Cs 0.84960 0.12499 0.70652 1.00000
  Cs2 Cs 0.15040 0.87501 0.29348 1.00000
  Cu1 Cu 0.57929 0.62362 0.18754 1.00000
  Cu2 Cu 0.95161 0.37955 0.30277 1.00000
  Cu3 Cu 0.42071 0.37638 0.81246 1.00000
  Cu4 Cu 0.04839 0.62045 0.69723 1.00000
  H1 H 0.89409 0.63963 0.83302 1.00000
  H2 H 0.36670 0.16849 0.78277 1.00000
  H3 H 0.10591 0.36037 0.16698 1.00000
  H4 H 0.63330 0.83151 0.21723 1.00000
  H5 H 0.16153 0.82550 0.79510 1.00000
  H6 H 0.48901 0.38429 0.61425 1.00000
  H7 H 0.83847 0.17450 0.20490 1.00000
  H8 H 0.51099 0.61571 0.38575 1.00000
  H9 H 0.90556 0.42296 0.53103 1.00000
  H10 H 0.29789 0.55178 0.93034 1.00000
  H11 H 0.09444 0.57704 0.46897 1.00000
  H12 H 0.70211 0.44822 0.06966 1.00000
  Pb1 Pb 0.54972 0.70595 0.80103 1.00000
  Pb2 Pb 0.45028 0.29405 0.19897 1.00000
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