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Ca3Sn4Pd7

Alexandria ALEX

Alex-ID: agm010106264 · Space group: Imm2 (#44)

Basic Information

Formula
Ca3Sn4Pd7
Alex-ID
agm010106264
Elements
3
Sites
14
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
295.84
ų
Cell a
8.7655
Å
Cell b
8.7655
Å
Cell c
8.7655
Å
α angle
151.07
°
β angle
112.83
°
γ angle
74.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Sn4Pd7
Ca
3.00 · 21.4%
Sn
4.00 · 28.6%
Pd
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0702
eV/atom
Formation energy
-0.6485
eV/atom
Corrected total energy
-67.4468
eV
Raw total energy
-67.4467
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0172
eV
DOS at Fermi level
7.0568
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_95_spg44

Decomposition

Ca2SnPd3 CaSn2Pd3

Computed at

2024-03-10 04:55:22.275756

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: agm010106264).

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 agm010106264
data_agm010106264
_cell_length_a     8.76548
_cell_length_b     8.76548
_cell_length_c     8.76548
_cell_angle_alpha  151.06889
_cell_angle_beta   112.83149
_cell_angle_gamma  74.73854
_cell_volume       295.83815
_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 0.48032 0.50000 0.98032 1.00000
  Ca2 Ca 0.18325 0.17031 0.01294 1.00000
  Ca3 Ca 0.84263 0.82969 0.01294 1.00000
  Sn1 Sn 0.65073 0.38066 0.27008 1.00000
  Sn2 Sn 0.88942 0.61934 0.27008 1.00000
  Sn3 Sn 0.53616 0.17351 0.36266 1.00000
  Sn4 Sn 0.18915 0.82649 0.36266 1.00000
  Pd1 Pd 0.81891 0.18274 0.63617 1.00000
  Pd2 Pd 0.45343 0.81726 0.63617 1.00000
  Pd3 Pd 0.21096 0.00000 0.21096 1.00000
  Pd4 Pd 0.10388 0.37762 0.72626 1.00000
  Pd5 Pd 0.34864 0.62238 0.72626 1.00000
  Pd6 Pd 0.78078 0.00000 0.78078 1.00000
  Pd7 Pd 0.99990 0.50000 0.49990 1.00000
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