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PH7Pb2

Alexandria ALEX

Alex-ID: agm006205986 · Space group: C2/m (#12)

Basic Information

Formula
PH7Pb2
Alex-ID
agm006205986
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
129.67
ų
Cell a
6.3188
Å
Cell b
6.3172
Å
Cell c
5.3997
Å
α angle
127.69
°
β angle
52.18
°
γ angle
123.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PH7Pb2
H
7.00 · 70.0%
Pb
2.00 · 20.0%
P
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2787
eV/atom
Formation energy
0.1992
eV/atom
Corrected total energy
-33.5126
eV
Raw total energy
-33.5126
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2462
eV
DOS at Fermi level
0.9553
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_267_spg139

Decomposition

PH4 H6Pb Pb

Computed at

2024-02-06 22:08:22

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: agm006205986).

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 agm006205986
data_agm006205986
_cell_length_a     6.31881
_cell_length_b     6.31725
_cell_length_c     5.39970
_cell_angle_alpha  127.69235
_cell_angle_beta   52.17756
_cell_angle_gamma  123.00062
_cell_volume       129.66668
_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
  H1 H 0.78201 0.54563 0.22994 1.00000
  H2 H 0.16431 0.16585 0.76390 1.00000
  H3 H 0.22475 0.60764 0.99636 1.00000
  H4 H 0.95382 0.37554 0.30422 1.00000
  H5 H 0.47334 0.85578 0.49659 1.00000
  H6 H 0.72156 0.10386 0.99748 1.00000
  H7 H 0.99250 0.33592 0.68960 1.00000
  Pb1 Pb 0.27379 0.05517 0.01166 1.00000
  Pb2 Pb 0.67311 0.65625 0.98153 1.00000
  P1 P 0.97319 0.35575 0.99690 1.00000
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