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CaSn2P2Pd7

Alexandria ALEX

Alex-ID: agm004592663 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
CaSn2P2Pd7
Alex-ID
agm004592663
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
224.84
ų
Cell a
4.4578
Å
Cell b
4.4578
Å
Cell c
11.3672
Å
α angle
90.32
°
β angle
90.32
°
γ angle
84.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSn2P2Pd7
Ca
1.00 · 8.3%
Sn
2.00 · 16.7%
P
2.00 · 16.7%
Pd
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1258
eV/atom
Formation energy
-0.5599
eV/atom
Corrected total energy
-63.8961
eV
Raw total energy
-63.8961
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0665
eV
DOS at Fermi level
5.1547
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_167_spg12

Decomposition

CaSnP2Pd5 SnPd2

Computed at

2022-06-26 04:04:48.638267

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: agm004592663).

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 agm004592663
data_agm004592663
_cell_length_a     4.45782
_cell_length_b     4.45782
_cell_length_c     11.36723
_cell_angle_alpha  90.31786
_cell_angle_beta   90.31786
_cell_angle_gamma  84.47780
_cell_volume       224.83711
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.83879 0.83879 0.39223 1.00000
  Sn2 Sn 0.16121 0.16121 0.60777 1.00000
  P1 P 0.66456 0.66456 0.82365 1.00000
  P2 P 0.33544 0.33544 0.17635 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.35185 0.35185 0.40346 1.00000
  Pd3 Pd 0.64815 0.64815 0.59654 1.00000
  Pd4 Pd 0.83895 0.33643 0.24342 1.00000
  Pd5 Pd 0.33643 0.83895 0.24342 1.00000
  Pd6 Pd 0.66357 0.16105 0.75658 1.00000
  Pd7 Pd 0.16105 0.66357 0.75658 1.00000
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