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Sr2As3Pd

Alexandria ALEX

Alex-ID: agm005697392 · Space group: Fmmm (#69)

Basic Information

Formula
Sr2As3Pd
Alex-ID
agm005697392
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
304.31
ų
Cell a
6.4967
Å
Cell b
6.4967
Å
Cell c
8.4858
Å
α angle
111.09
°
β angle
111.09
°
γ angle
93.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2As3Pd
Sr
4.00 · 33.3%
As
6.00 · 50.0%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0610
eV/atom
Formation energy
-0.8337
eV/atom
Corrected total energy
-55.0454
eV
Raw total energy
-55.0453
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0355
eV
DOS at Fermi level
4.9600
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_132_spg69

Decomposition

Sr3(As2Pd)2 Sr3As4 SrAs2Pd

Computed at

2023-08-07 04:48:41.480954

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: agm005697392).

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 agm005697392
data_agm005697392
_cell_length_a     6.49668
_cell_length_b     6.49668
_cell_length_c     8.48579
_cell_angle_alpha  111.08778
_cell_angle_beta   111.08778
_cell_angle_gamma  93.44454
_cell_volume       304.31375
_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
  Sr1 Sr 0.25000 0.75000 0.50000 1.00000
  Sr2 Sr 0.75580 0.75580 0.00000 1.00000
  Sr3 Sr 0.75000 0.25000 0.50000 1.00000
  Sr4 Sr 0.24420 0.24420 1.00000 1.00000
  As1 As 0.63875 0.19026 0.82902 1.00000
  As2 As 0.80974 0.36125 0.17098 1.00000
  As3 As 0.36125 0.80974 0.17098 1.00000
  As4 As 0.19026 0.63875 0.82902 1.00000
  As5 As 0.84723 0.84723 0.69446 1.00000
  As6 As 0.15277 0.15277 0.30554 1.00000
  Pd1 Pd 0.32358 0.32358 0.64717 1.00000
  Pd2 Pd 0.67642 0.67642 0.35283 1.00000
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