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CaH5Pb

Alexandria ALEX

Alex-ID: agm079167013 · Space group: P1 (#1)

Basic Information

Formula
CaH5Pb
Alex-ID
agm079167013
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
187.27
ų
Cell a
4.6106
Å
Cell b
6.3288
Å
Cell c
6.5374
Å
α angle
82.57
°
β angle
95.59
°
γ angle
96.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaH5Pb
Ca
2.00 · 14.3%
H
10.00 · 71.4%
Pb
2.00 · 14.3%

Energy & Stability

Energy above hull
0.3514
eV/atom
Formation energy
0.0344
eV/atom
Corrected total energy
-43.3364
eV
Raw total energy
-43.3364
eV

Electronic Structure

Indirect band gap
0.9789
eV
Direct band gap
1.1688
eV
DOS at Fermi level
-0.0035
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_2311_spg1

Decomposition

CaH10 CaH2 Pb

Computed at

2025-06-11 18:48:34

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: agm079167013).

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 agm079167013
data_agm079167013
_cell_length_a     4.61062
_cell_length_b     6.32882
_cell_length_c     6.53738
_cell_angle_alpha  82.57004
_cell_angle_beta   95.58690
_cell_angle_gamma  96.52421
_cell_volume       187.26980
_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
  Ca1 Ca 0.30846 0.99440 0.88103 1.00000
  Ca2 Ca 0.21943 0.59918 0.49849 1.00000
  H1 H 0.50505 0.73764 0.75853 1.00000
  H2 H 0.30297 0.20479 0.14907 1.00000
  H3 H 0.21577 0.32702 0.75743 1.00000
  H4 H 0.77245 0.80308 0.38164 1.00000
  H5 H 0.23785 0.75523 0.16808 1.00000
  H6 H 0.80903 0.03822 0.99929 1.00000
  H7 H 0.84562 0.28207 0.38502 1.00000
  H8 H 0.03044 0.74206 0.74430 1.00000
  H9 H 0.70807 0.47300 0.57443 1.00000
  H10 H 0.29003 0.97463 0.52425 1.00000
  Pb1 Pb 0.99332 0.05726 0.29662 1.00000
  Pb2 Pb 0.76151 0.51144 0.88182 1.00000
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