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Ca(H4Pb)2

Alexandria ALEX

Alex-ID: agm006403679 · Space group: C2/m (#12)

Basic Information

Formula
Ca(H4Pb)2
Alex-ID
agm006403679
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
123.21
ų
Cell a
3.6104
Å
Cell b
6.0251
Å
Cell c
6.4233
Å
α angle
117.97
°
β angle
87.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(H4Pb)2
Pb
2.00 · 18.2%
H
8.00 · 72.7%
Ca
1.00 · 9.1%

Energy & Stability

Energy above hull
0.4805
eV/atom
Formation energy
0.2562
eV/atom
Corrected total energy
-32.5186
eV
Raw total energy
-32.5186
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0580
eV
DOS at Fermi level
0.7494
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_2547_spg12

Decomposition

CaH10 CaH2 Pb

Computed at

2023-12-28 05:11:20

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: agm006403679).

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 agm006403679
data_agm006403679
_cell_length_a     3.61039
_cell_length_b     6.02508
_cell_length_c     6.42326
_cell_angle_alpha  117.96970
_cell_angle_beta   87.17045
_cell_angle_gamma  90.00000
_cell_volume       123.21115
_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 0.06842 0.65911 0.31822 1.00000
  Pb2 Pb 0.93158 0.34089 0.68178 1.00000
  H1 H 0.49591 0.86760 0.30703 1.00000
  H2 H 0.50409 0.56057 0.69297 1.00000
  H3 H 0.96087 0.15534 0.31069 1.00000
  H4 H 0.00000 0.24992 1.00000 1.00000
  H5 H 0.03913 0.84466 0.68931 1.00000
  H6 H 0.49591 0.43942 0.30703 1.00000
  H7 H 0.50409 0.13240 0.69297 1.00000
  H8 H 1.00000 0.75008 0.00000 1.00000
  Ca1 Ca 0.50000 0.00000 0.00000 1.00000
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