Navigation

HEAS Data Platform · Materials Science Database

Ca4HPb

Alexandria ALEX

Alex-ID: agm006583000 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ca4HPb
Alex-ID
agm006583000
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
337.71
ų
Cell a
9.5608
Å
Cell b
9.5608
Å
Cell c
5.7773
Å
α angle
72.46
°
β angle
72.46
°
γ angle
42.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4HPb
Ca
8.00 · 66.7%
H
2.00 · 16.7%
Pb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1192
eV/atom
Formation energy
-0.3392
eV/atom
Corrected total energy
-33.9835
eV
Raw total energy
-33.9835
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0265
eV
DOS at Fermi level
6.1527
Total magnetisation
0.0017
μB

Additional Information

Prototype ID

ABC4_34_spg15

Decomposition

Ca3H2Pb Ca2Pb Ca

Computed at

2024-03-01 04:00:17.530743

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: agm006583000).

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 agm006583000
data_agm006583000
_cell_length_a     9.56083
_cell_length_b     9.56083
_cell_length_c     5.77729
_cell_angle_alpha  72.46409
_cell_angle_beta   72.46409
_cell_angle_gamma  42.51487
_cell_volume       337.71357
_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 0.69920 0.69920 0.78689 1.00000
  Ca2 Ca 0.13382 0.62829 0.63220 1.00000
  Ca3 Ca 0.25892 0.74108 0.00000 1.00000
  Ca4 Ca 0.37171 0.86618 0.36780 1.00000
  Ca5 Ca 0.30080 0.30080 0.21311 1.00000
  Ca6 Ca 0.86618 0.37171 0.36780 1.00000
  Ca7 Ca 0.74108 0.25892 0.00000 1.00000
  Ca8 Ca 0.62829 0.13382 0.63220 1.00000
  H1 H 0.58865 0.58865 0.12147 1.00000
  H2 H 0.41135 0.41135 0.87853 1.00000
  Pb1 Pb 0.81553 0.81553 0.18324 1.00000
  Pb2 Pb 0.18447 0.18447 0.81676 1.00000
Get direct link