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CeHPtPb

Alexandria ALEX

Alex-ID: agm007604848 · Space group: Pnma (#62)

Basic Information

Formula
CeHPtPb
Alex-ID
agm007604848
Elements
4
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
301.31
ų
Cell a
4.6720
Å
Cell b
7.4084
Å
Cell c
9.8796
Å
α angle
90.00
°
β angle
118.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeHPtPb
Ce
4.00 · 25.0%
H
4.00 · 25.0%
Pt
4.00 · 25.0%
Pb
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0210
eV/atom
Formation energy
-0.6478
eV/atom
Corrected total energy
-86.2455
eV
Raw total energy
-86.2455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
24.9335
Total magnetisation
4.2775
μB

Additional Information

Prototype ID

ABCD_1602_spg62

Decomposition

Ce2Pt2Pb CeH3 Pb CePt3

Computed at

2025-02-27 08:35:11

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: agm007604848).

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 agm007604848
data_agm007604848
_cell_length_a     4.67195
_cell_length_b     7.40844
_cell_length_c     9.87963
_cell_angle_alpha  90.00000
_cell_angle_beta   118.21983
_cell_angle_gamma  90.00000
_cell_volume       301.30784
_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 0.44817 0.98392 0.69818 1.00000
  Ce2 Ce 0.55183 0.01608 0.30182 1.00000
  Ce3 Ce 0.44817 0.51608 0.19818 1.00000
  Ce4 Ce 0.55183 0.48392 0.80182 1.00000
  H1 H 0.17083 0.54081 0.92088 1.00000
  H2 H 0.82917 0.45919 0.07912 1.00000
  H3 H 0.17083 0.95919 0.42088 1.00000
  H4 H 0.82917 0.04081 0.57912 1.00000
  Pt1 Pt 0.85172 0.22794 0.10175 1.00000
  Pt2 Pt 0.14828 0.77206 0.89825 1.00000
  Pt3 Pt 0.85172 0.27206 0.60175 1.00000
  Pt4 Pt 0.14828 0.72794 0.39825 1.00000
  Pb1 Pb 0.17310 0.33256 0.42311 1.00000
  Pb2 Pb 0.82690 0.66744 0.57689 1.00000
  Pb3 Pb 0.17310 0.16744 0.92311 1.00000
  Pb4 Pb 0.82690 0.83256 0.07689 1.00000
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