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CeSn2P2Pd7

Alexandria ALEX

Alex-ID: agm004592672 · Space group: C2/m (#12)

Basic Information

Formula
CeSn2P2Pd7
Alex-ID
agm004592672
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
224.96
ų
Cell a
4.1401
Å
Cell b
4.1401
Å
Cell c
13.3241
Å
α angle
83.07
°
β angle
83.07
°
γ angle
90.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSn2P2Pd7
Ce
1.00 · 8.3%
Sn
2.00 · 16.7%
P
2.00 · 16.7%
Pd
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2605
eV/atom
Formation energy
-0.4490
eV/atom
Corrected total energy
-66.4972
eV
Raw total energy
-66.4972
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
7.7958
Total magnetisation
0.4456
μB

Additional Information

Prototype ID

AB2C2D7_14_spg139

Decomposition

Ce2P3Pd4 SnPPd5 SnPd2 Ce(PPd)2

Computed at

2022-06-26 05:11:12.685729

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: agm004592672).

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 agm004592672
data_agm004592672
_cell_length_a     4.14012
_cell_length_b     4.14012
_cell_length_c     13.32415
_cell_angle_alpha  83.06979
_cell_angle_beta   83.06979
_cell_angle_gamma  90.85202
_cell_volume       224.95860
_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 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.72585 0.72585 0.38034 1.00000
  Sn2 Sn 0.27415 0.27415 0.61966 1.00000
  P1 P 0.60892 0.60892 0.74443 1.00000
  P2 P 0.39108 0.39108 0.25557 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.19302 0.19302 0.42351 1.00000
  Pd3 Pd 0.80698 0.80698 0.57649 1.00000
  Pd4 Pd 0.93658 0.44722 0.16262 1.00000
  Pd5 Pd 0.44722 0.93658 0.16262 1.00000
  Pd6 Pd 0.55278 0.06342 0.83738 1.00000
  Pd7 Pd 0.06342 0.55278 0.83738 1.00000
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