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Ce7(AsPb)2

Alexandria ALEX

Alex-ID: agm003324769 · Space group: Cmmm (#65)

Basic Information

Formula
Ce7(AsPb)2
Alex-ID
agm003324769
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
335.21
ų
Cell a
7.2535
Å
Cell b
6.7020
Å
Cell c
7.2535
Å
α angle
89.99
°
β angle
108.07
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce7(AsPb)2
Ce
7.00 · 63.6%
As
2.00 · 18.2%
Pb
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2648
eV/atom
Formation energy
-0.4457
eV/atom
Corrected total energy
-63.1558
eV
Raw total energy
-63.1558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
33.3484
Total magnetisation
8.1085
μB

Additional Information

Prototype ID

A2B2C7_243_spg65

Decomposition

Ce3Pb Ce5AsPb3 CeAs

Computed at

2022-01-24 11:37:46.240136

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: agm003324769).

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 agm003324769
data_agm003324769
_cell_length_a     7.25346
_cell_length_b     6.70198
_cell_length_c     7.25346
_cell_angle_alpha  89.99217
_cell_angle_beta   108.07379
_cell_angle_gamma  90.00783
_cell_volume       335.21016
_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 1.00000 0.29512 0.50004 1.00000
  Ce2 Ce 0.50004 0.70488 1.00000 1.00000
  Ce3 Ce 0.00000 0.70488 0.49996 1.00000
  Ce4 Ce 0.49996 0.29512 0.00000 1.00000
  Ce5 Ce 0.00000 0.00000 0.00000 1.00000
  Ce6 Ce 0.49999 0.79305 0.50001 1.00000
  Ce7 Ce 0.50001 0.20695 0.49999 1.00000
  As1 As 0.73901 0.00002 0.26099 1.00000
  As2 As 0.26099 0.99998 0.73901 1.00000
  Pb1 Pb 0.81601 0.50000 0.81601 1.00000
  Pb2 Pb 0.18399 0.50000 0.18399 1.00000
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