Navigation

HEAS Data Platform · Materials Science Database

Cr2SnPd8

Alexandria ALEX

Alex-ID: agm005944752 · Space group: Immm (#71)

Basic Information

Formula
Cr2SnPd8
Alex-ID
agm005944752
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
176.35
ų
Cell a
4.2006
Å
Cell b
6.9896
Å
Cell c
7.2595
Å
α angle
118.78
°
β angle
106.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2SnPd8
Cr
2.00 · 18.2%
Sn
1.00 · 9.1%
Pd
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1109
eV/atom
Formation energy
-0.1213
eV/atom
Corrected total energy
-66.1263
eV
Raw total energy
-66.1263
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
11.5214
Total magnetisation
6.5123
μB

Additional Information

Prototype ID

AB2C8_743_spg71

Decomposition

SnPd3 Cr3Pd5 CrPd3

Computed at

2023-09-26 12:32:15

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: agm005944752).

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 agm005944752
data_agm005944752
_cell_length_a     4.20062
_cell_length_b     6.98964
_cell_length_c     7.25951
_cell_angle_alpha  118.77819
_cell_angle_beta   106.81717
_cell_angle_gamma  90.00001
_cell_volume       176.34855
_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
  Cr1 Cr 0.19306 0.69307 0.38611 1.00000
  Cr2 Cr 0.80694 0.30693 0.61389 1.00000
  Sn1 Sn 0.50000 0.00000 0.00000 1.00000
  Pd1 Pd 0.65723 0.87463 0.31446 1.00000
  Pd2 Pd 0.34277 0.56018 0.68553 1.00000
  Pd3 Pd 0.15254 0.15253 0.30508 1.00000
  Pd4 Pd 0.00000 0.30687 0.00001 1.00000
  Pd5 Pd 0.84746 0.84747 0.69492 1.00000
  Pd6 Pd 0.65723 0.43982 0.31447 1.00000
  Pd7 Pd 0.34277 0.12536 0.68554 1.00000
  Pd8 Pd 1.00000 0.69313 0.99999 1.00000
Get direct link