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H7PbC2

Alexandria ALEX

Alex-ID: agm006201469 · Space group: P1 (#1)

Basic Information

Formula
H7PbC2
Alex-ID
agm006201469
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
137.16
ų
Cell a
8.1720
Å
Cell b
8.9342
Å
Cell c
7.5788
Å
α angle
157.45
°
β angle
40.83
°
γ angle
137.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H7PbC2
Pb
1.00 · 10.0%
H
7.00 · 70.0%
C
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1988
eV/atom
Formation energy
-0.1300
eV/atom
Corrected total energy
-46.1339
eV
Raw total energy
-46.1339
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6444
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_794_spg8

Decomposition

C Pb H4C

Computed at

2023-10-27 11:29:11

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: agm006201469).

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 agm006201469
data_agm006201469
_cell_length_a     8.17204
_cell_length_b     8.93423
_cell_length_c     7.57879
_cell_angle_alpha  157.44554
_cell_angle_beta   40.82858
_cell_angle_gamma  137.45682
_cell_volume       137.16062
_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
  Pb1 Pb 0.96924 0.49997 0.23103 1.00000
  H1 H 0.26062 0.93602 0.04054 1.00000
  H2 H 0.62679 0.82899 0.10349 1.00000
  H3 H 0.50781 0.31840 0.60304 1.00000
  H4 H 0.18927 0.19731 0.18956 1.00000
  H5 H 0.42476 0.87660 0.63930 1.00000
  H6 H 0.48536 0.33369 0.20510 1.00000
  H7 H 0.75162 0.45024 0.70840 1.00000
  C1 C 0.33983 0.08415 0.01702 1.00000
  C2 C 0.67708 0.53200 0.73069 1.00000
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