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Sb4As2Pd

Alexandria ALEX

Alex-ID: agm095978954 · Space group: P2/m (#10)

Basic Information

Formula
Sb4As2Pd
Alex-ID
agm095978954
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
177.47
ų
Cell a
4.2129
Å
Cell b
5.7309
Å
Cell c
7.3528
Å
α angle
91.35
°
β angle
89.97
°
γ angle
90.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb4As2Pd
Sb
4.00 · 57.1%
As
2.00 · 28.6%
Pd
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1734
eV/atom
Formation energy
0.0143
eV/atom
Corrected total energy
-30.8811
eV
Raw total energy
-30.8811
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0233
eV
DOS at Fermi level
4.6481
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_111_spg111

Decomposition

SbAs Sb2Pd

Computed at

2025-04-10 13:49:21

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: agm095978954).

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 agm095978954
data_agm095978954
_cell_length_a     4.21292
_cell_length_b     5.73088
_cell_length_c     7.35277
_cell_angle_alpha  91.34915
_cell_angle_beta   89.97033
_cell_angle_gamma  90.12121
_cell_volume       177.47358
_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 0.50041 0.71136 0.81781 1.00000
  Sb2 Sb 0.99921 0.68751 0.35298 1.00000
  Sb3 Sb 0.00079 0.31249 0.64702 1.00000
  Sb4 Sb 0.49959 0.28864 0.18219 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.50000 0.00000 0.50000 1.00000
  Pd1 Pd 0.00000 0.50000 0.00000 1.00000
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