Navigation

HEAS Data Platform · Materials Science Database

CeSn2As2Pd7

Alexandria ALEX

Alex-ID: agm004592601 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
CeSn2As2Pd7
Alex-ID
agm004592601
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
240.81
ų
Cell a
4.0441
Å
Cell b
4.0441
Å
Cell c
14.7832
Å
α angle
86.41
°
β angle
86.41
°
γ angle
90.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSn2As2Pd7
Ce
1.00 · 8.3%
Sn
2.00 · 16.7%
As
2.00 · 16.7%
Pd
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2308
eV/atom
Formation energy
-0.4380
eV/atom
Corrected total energy
-64.8449
eV
Raw total energy
-64.8449
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.9946
Total magnetisation
0.4227
μB

Additional Information

Prototype ID

AB2C2D7_153_spg12

Decomposition

Ce7As12Pd17 SnPd2 Sn2AsPd6

Computed at

2022-06-25 08:19:34.688070

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: agm004592601).

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 agm004592601
data_agm004592601
_cell_length_a     4.04406
_cell_length_b     4.04406
_cell_length_c     14.78320
_cell_angle_alpha  86.40896
_cell_angle_beta   86.40896
_cell_angle_gamma  90.29079
_cell_volume       240.81279
_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 0.86850 0.86850 0.41165 1.00000
  Sn2 Sn 0.13150 0.13150 0.58835 1.00000
  As1 As 0.55944 0.55944 0.75231 1.00000
  As2 As 0.44056 0.44056 0.24769 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.38525 0.38525 0.41579 1.00000
  Pd3 Pd 0.61475 0.61475 0.58421 1.00000
  Pd4 Pd 0.96409 0.46482 0.14724 1.00000
  Pd5 Pd 0.46482 0.96409 0.14724 1.00000
  Pd6 Pd 0.53518 0.03591 0.85276 1.00000
  Pd7 Pd 0.03591 0.53518 0.85276 1.00000
Get direct link