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GaCu2H8Pb

Alexandria ALEX

Alex-ID: agm007616165 · Space group: P-1 (#2)

Basic Information

Formula
GaCu2H8Pb
Alex-ID
agm007616165
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
127.55
ų
Cell a
4.3889
Å
Cell b
4.5315
Å
Cell c
7.5781
Å
α angle
81.31
°
β angle
70.61
°
γ angle
63.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaCu2H8Pb
Ga
1.00 · 8.3%
Cu
2.00 · 16.7%
H
8.00 · 66.7%
Pb
1.00 · 8.3%

Energy & Stability

Energy above hull
0.3027
eV/atom
Formation energy
0.2541
eV/atom
Corrected total energy
-37.9266
eV
Raw total energy
-37.9266
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8432
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_0_spg164

Decomposition

CuH4 Ga4Cu9 Ga2Cu H6Pb

Computed at

2024-10-15 11:07:43.817287

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: agm007616165).

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 agm007616165
data_agm007616165
_cell_length_a     4.38894
_cell_length_b     4.53149
_cell_length_c     7.57813
_cell_angle_alpha  81.31264
_cell_angle_beta   70.61336
_cell_angle_gamma  63.78549
_cell_volume       127.54684
_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
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.87311 0.35767 0.24703 1.00000
  Cu2 Cu 0.12689 0.64233 0.75297 1.00000
  H1 H 0.95879 0.30463 0.43614 1.00000
  H2 H 0.23382 0.02127 0.13349 1.00000
  H3 H 0.04121 0.69537 0.56386 1.00000
  H4 H 0.82650 0.73251 0.18966 1.00000
  H5 H 0.17350 0.26749 0.81034 1.00000
  H6 H 0.60808 0.34916 0.14249 1.00000
  H7 H 0.39192 0.65084 0.85751 1.00000
  H8 H 0.76618 0.97873 0.86651 1.00000
  Pb1 Pb 0.50000 0.00000 0.50000 1.00000
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