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Ga2Sn5Pd12

Alexandria ALEX

Alex-ID: agm003369736 · Space group: C2/m (#12)

Basic Information

Formula
Ga2Sn5Pd12
Alex-ID
agm003369736
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
361.87
ų
Cell a
5.6740
Å
Cell b
9.0001
Å
Cell c
9.3474
Å
α angle
124.81
°
β angle
90.00
°
γ angle
108.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2Sn5Pd12
Ga
2.00 · 10.5%
Sn
5.00 · 26.3%
Pd
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1778
eV/atom
Formation energy
-0.3869
eV/atom
Corrected total energy
-95.7373
eV
Raw total energy
-95.7373
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0139
eV
DOS at Fermi level
7.6833
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_53_spg12

Decomposition

Ga(SnPd3)2 GaPd2 SnPd

Computed at

2022-02-06 20:58:57.703536

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: agm003369736).

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 agm003369736
data_agm003369736
_cell_length_a     5.67403
_cell_length_b     9.00007
_cell_length_c     9.34737
_cell_angle_alpha  124.81309
_cell_angle_beta   90.00000
_cell_angle_gamma  108.37419
_cell_volume       361.86815
_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
  Ga1 Ga 0.76332 0.00000 1.00000 1.00000
  Ga2 Ga 0.23668 1.00000 0.00000 1.00000
  Sn1 Sn 0.30784 0.61567 0.64879 1.00000
  Sn2 Sn 0.33279 0.66557 0.17957 1.00000
  Sn3 Sn 0.00000 0.00000 0.50000 1.00000
  Sn4 Sn 0.66721 0.33443 0.82043 1.00000
  Sn5 Sn 0.69216 0.38433 0.35121 1.00000
  Pd1 Pd 0.13552 0.27104 0.28251 1.00000
  Pd2 Pd 0.08301 0.66000 0.93337 1.00000
  Pd3 Pd 0.57699 0.66000 0.93337 1.00000
  Pd4 Pd 0.10250 0.70049 0.43879 1.00000
  Pd5 Pd 0.59799 0.70049 0.43879 1.00000
  Pd6 Pd 0.49474 0.98948 0.77076 1.00000
  Pd7 Pd 0.50526 0.01052 0.22924 1.00000
  Pd8 Pd 0.89750 0.29951 0.56121 1.00000
  Pd9 Pd 0.40201 0.29951 0.56121 1.00000
  Pd10 Pd 0.91699 0.34000 0.06663 1.00000
  Pd11 Pd 0.42301 0.34000 0.06663 1.00000
  Pd12 Pd 0.86448 0.72896 0.71749 1.00000
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