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Sr3As2Pd7

Alexandria ALEX

Alex-ID: agm101895151 · Space group: R-3m (#166)

Basic Information

Formula
Sr3As2Pd7
Alex-ID
agm101895151
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
245.08
ų
Cell a
9.0642
Å
Cell b
9.0642
Å
Cell c
9.0642
Å
α angle
37.29
°
β angle
37.29
°
γ angle
37.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3As2Pd7
Sr
3.00 · 25.0%
As
2.00 · 16.7%
Pd
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0805
eV/atom
Formation energy
-0.6266
eV/atom
Corrected total energy
-58.2371
eV
Raw total energy
-58.2371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2349
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

SrAsPd3 SrPd2 SrAsPd

Computed at

2025-05-15 10:03:18

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: agm101895151).

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 agm101895151
data_agm101895151
_cell_length_a     9.06420
_cell_length_b     9.06420
_cell_length_c     9.06420
_cell_angle_alpha  37.29270
_cell_angle_beta   37.29270
_cell_angle_gamma  37.29270
_cell_volume       245.08500
_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 0.00000 0.00000 0.00000 1.00000
  Sr2 Sr 0.85743 0.85743 0.85743 1.00000
  Sr3 Sr 0.14257 0.14257 0.14257 1.00000
  As1 As 0.66848 0.66848 0.66848 1.00000
  As2 As 0.33152 0.33152 0.33152 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Pd2 Pd 0.42470 0.42470 0.92287 1.00000
  Pd3 Pd 0.92287 0.42470 0.42470 1.00000
  Pd4 Pd 0.42470 0.92287 0.42470 1.00000
  Pd5 Pd 0.57530 0.57530 0.07713 1.00000
  Pd6 Pd 0.57530 0.07713 0.57530 1.00000
  Pd7 Pd 0.07713 0.57530 0.57530 1.00000
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