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Ca8H4Pb

Alexandria ALEX

Alex-ID: agm098044988 · Space group: Pm (#6)

Basic Information

Formula
Ca8H4Pb
Alex-ID
agm098044988
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
333.96
ų
Cell a
3.8040
Å
Cell b
10.0578
Å
Cell c
10.0130
Å
α angle
60.66
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca8H4Pb
Ca
8.00 · 61.5%
H
4.00 · 30.8%
Pb
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1292
eV/atom
Formation energy
-0.3173
eV/atom
Corrected total energy
-36.8084
eV
Raw total energy
-36.8084
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0791
eV
DOS at Fermi level
8.3752
Total magnetisation
0.0176
μB

Additional Information

Prototype ID

AB4C8_1388_spg6

Decomposition

Ca3H2Pb CaH2 Ca

Computed at

2025-06-15 15:06:22

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: agm098044988).

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 agm098044988
data_agm098044988
_cell_length_a     3.80402
_cell_length_b     10.05782
_cell_length_c     10.01298
_cell_angle_alpha  60.66111
_cell_angle_beta   89.99720
_cell_angle_gamma  89.99538
_cell_volume       333.96027
_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 0.84604 0.31643 0.97765 1.00000
  Ca2 Ca 0.84615 0.75179 0.25781 1.00000
  Ca3 Ca 0.84615 0.71143 0.63595 1.00000
  Ca4 Ca 0.84618 0.04981 0.69214 1.00000
  Ca5 Ca 0.34616 0.05042 0.33640 1.00000
  Ca6 Ca 0.84618 0.36935 0.30639 1.00000
  Ca7 Ca 0.34612 0.42106 0.60568 1.00000
  Ca8 Ca 0.34616 0.67614 0.97891 1.00000
  H1 H 0.84616 0.61735 0.12013 1.00000
  H2 H 0.34624 0.33034 0.16210 1.00000
  H3 H 0.84612 0.56189 0.52039 1.00000
  H4 H 0.84617 0.10597 0.42175 1.00000
  Pb1 Pb 0.34617 0.03803 0.98469 1.00000
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