Navigation

HEAS Data Platform · Materials Science Database

Ce2BeSnPd6

Alexandria ALEX

Alex-ID: agm004929232 · Space group: C2/m (#12)

Basic Information

Formula
Ce2BeSnPd6
Alex-ID
agm004929232
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
192.34
ų
Cell a
5.7384
Å
Cell b
7.4724
Å
Cell c
7.6445
Å
α angle
44.61
°
β angle
66.16
°
γ angle
88.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2BeSnPd6
Ce
2.00 · 20.0%
Be
1.00 · 10.0%
Sn
1.00 · 10.0%
Pd
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1579
eV/atom
Formation energy
-0.6021
eV/atom
Corrected total energy
-56.7745
eV
Raw total energy
-56.7745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
13.6590
Total magnetisation
1.3282
μB

Additional Information

Prototype ID

ABC2D6_455_spg166

Decomposition

Ce3Sn4Pd7 CeSnPd BePd CePd3

Computed at

2022-07-21 16:31:20.280352

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: agm004929232).

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 agm004929232
data_agm004929232
_cell_length_a     5.73842
_cell_length_b     7.47245
_cell_length_c     7.64453
_cell_angle_alpha  44.61393
_cell_angle_beta   66.16116
_cell_angle_gamma  88.50150
_cell_volume       192.33545
_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 0.76871 0.23251 0.55707 1.00000
  Ce2 Ce 0.23129 0.76749 0.44293 1.00000
  Be1 Be 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 1.00000 1.00000 0.00000 1.00000
  Pd1 Pd 0.33340 0.16059 0.48490 1.00000
  Pd2 Pd 0.84040 0.66756 0.97758 1.00000
  Pd3 Pd 0.29768 0.70371 0.07747 1.00000
  Pd4 Pd 0.70231 0.29629 0.92254 1.00000
  Pd5 Pd 0.15960 0.33244 0.02243 1.00000
  Pd6 Pd 0.66660 0.83941 0.51510 1.00000
Get direct link