Navigation

HEAS Data Platform · Materials Science Database

Ce2H3Pb

Alexandria ALEX

Alex-ID: agm005808133 · Space group: C2/m (#12)

Basic Information

Formula
Ce2H3Pb
Alex-ID
agm005808133
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
212.08
ų
Cell a
3.9309
Å
Cell b
8.3033
Å
Cell c
8.1882
Å
α angle
55.49
°
β angle
76.11
°
γ angle
76.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2H3Pb
Ce
4.00 · 33.3%
H
6.00 · 50.0%
Pb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1150
eV/atom
Formation energy
-0.4605
eV/atom
Corrected total energy
-56.1163
eV
Raw total energy
-56.1163
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
16.3143
Total magnetisation
2.6911
μB

Additional Information

Prototype ID

AB2C3_1820_spg71

Decomposition

Ce2H2Pb CePb3 CeH3

Computed at

2023-07-10 00:33:53.791872

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: agm005808133).

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 agm005808133
data_agm005808133
_cell_length_a     3.93093
_cell_length_b     8.30328
_cell_length_c     8.18816
_cell_angle_alpha  55.48543
_cell_angle_beta   76.11124
_cell_angle_gamma  76.30759
_cell_volume       212.07685
_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
  Ce1 Ce 0.49971 0.18298 0.81760 1.00000
  Ce2 Ce 0.50029 0.81702 0.18240 1.00000
  Ce3 Ce 0.84795 0.64716 0.65693 1.00000
  Ce4 Ce 0.15205 0.35284 0.34307 1.00000
  H1 H 0.37419 0.47985 0.77178 1.00000
  H2 H 0.99960 0.35135 0.64945 1.00000
  H3 H 0.62087 0.24837 0.50989 1.00000
  H4 H 0.37913 0.75163 0.49011 1.00000
  H5 H 0.00040 0.64865 0.35055 1.00000
  H6 H 0.62581 0.52015 0.22822 1.00000
  Pb1 Pb 0.83887 0.15307 0.16920 1.00000
  Pb2 Pb 0.16113 0.84693 0.83080 1.00000
Get direct link