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Sb4AsPd2

Alexandria ALEX

Alex-ID: agm096129147 · Space group: P2/m (#10)

Basic Information

Formula
Sb4AsPd2
Alex-ID
agm096129147
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
174.62
ų
Cell a
5.4092
Å
Cell b
4.3793
Å
Cell c
7.3714
Å
α angle
90.00
°
β angle
89.53
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb4AsPd2
Sb
4.00 · 57.1%
As
1.00 · 14.3%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1564
eV/atom
Formation energy
-0.1470
eV/atom
Corrected total energy
-32.5540
eV
Raw total energy
-32.5540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3256
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_111_spg111

Decomposition

Sb2Pd As

Computed at

2025-04-10 13:57:53

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: agm096129147).

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 agm096129147
data_agm096129147
_cell_length_a     5.40925
_cell_length_b     4.37935
_cell_length_c     7.37144
_cell_angle_alpha  90.00000
_cell_angle_beta   89.53333
_cell_angle_gamma  90.00000
_cell_volume       174.61610
_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
  Sb1 Sb 0.29271 0.50000 0.82797 1.00000
  Sb2 Sb 0.26124 0.00000 0.35998 1.00000
  Sb3 Sb 0.73876 0.00000 0.64002 1.00000
  Sb4 Sb 0.70729 0.50000 0.17203 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.50000 0.50000 0.50000 1.00000
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