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SnGePd3

Alexandria ALEX

Alex-ID: agm005777569 · Space group: Pmc2_1 (#26)

Basic Information

Formula
SnGePd3
Alex-ID
agm005777569
Elements
3
Sites
10
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
189.89
ų
Cell a
4.3059
Å
Cell b
5.8287
Å
Cell c
7.5660
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnGePd3
Sn
2.00 · 20.0%
Ge
2.00 · 20.0%
Pd
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1360
eV/atom
Formation energy
-0.3947
eV/atom
Corrected total energy
-52.3444
eV
Raw total energy
-52.3444
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0603
eV
DOS at Fermi level
4.2404
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5855_spg26

Decomposition

GePd2 SnPd

Computed at

2023-07-04 00:50:20.572597

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: agm005777569).

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 agm005777569
data_agm005777569
_cell_length_a     4.30592
_cell_length_b     5.82865
_cell_length_c     7.56602
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       189.88970
_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
  Sn1 Sn 0.00000 0.64306 0.34234 1.00000
  Sn2 Sn 0.00000 0.14306 0.65766 1.00000
  Ge1 Ge 0.50000 0.72626 0.87282 1.00000
  Ge2 Ge 0.50000 0.22626 0.12718 1.00000
  Pd1 Pd 0.50000 0.39183 0.43735 1.00000
  Pd2 Pd 0.50000 0.31342 0.81289 1.00000
  Pd3 Pd 0.00000 0.62090 0.70515 1.00000
  Pd4 Pd 0.50000 0.89183 0.56265 1.00000
  Pd5 Pd 0.00000 0.12090 0.29485 1.00000
  Pd6 Pd 0.50000 0.81342 0.18711 1.00000
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