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SnAsPd

Alexandria ALEX

Alex-ID: agm005653711 · Space group: P2_1/c (#14)

Basic Information

Formula
SnAsPd
Alex-ID
agm005653711
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
251.05
ų
Cell a
6.5686
Å
Cell b
6.6740
Å
Cell c
6.6558
Å
α angle
120.64
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnAsPd
Sn
4.00 · 33.3%
As
4.00 · 33.3%
Pd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0141
eV/atom
Formation energy
-0.3505
eV/atom
Corrected total energy
-59.5867
eV
Raw total energy
-59.5867
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0258
eV
DOS at Fermi level
1.9587
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_502_spg14

Decomposition

As2Pd Sn4As3 SnPd

Computed at

2023-06-16 21:48:35.540740

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: agm005653711).

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 agm005653711
data_agm005653711
_cell_length_a     6.56863
_cell_length_b     6.67400
_cell_length_c     6.65581
_cell_angle_alpha  120.63746
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       251.05415
_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 0.63576 0.34422 0.16292 1.00000
  Sn2 Sn 0.36424 0.65578 0.83708 1.00000
  Sn3 Sn 0.86424 0.84422 0.16292 1.00000
  Sn4 Sn 0.13576 0.15578 0.83708 1.00000
  As1 As 0.63288 0.83642 0.66005 1.00000
  As2 As 0.36712 0.16358 0.33995 1.00000
  As3 As 0.13288 0.66358 0.33995 1.00000
  As4 As 0.86712 0.33642 0.66005 1.00000
  Pd1 Pd 0.01204 0.27254 0.27710 1.00000
  Pd2 Pd 0.48796 0.77254 0.27710 1.00000
  Pd3 Pd 0.98796 0.72746 0.72290 1.00000
  Pd4 Pd 0.51204 0.22746 0.72290 1.00000
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