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Sr3As4Pd

Alexandria ALEX

Alex-ID: agm006065136 · Space group: Immm (#71)

Basic Information

Formula
Sr3As4Pd
Alex-ID
agm006065136
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
222.12
ų
Cell a
4.7946
Å
Cell b
5.8735
Å
Cell c
8.7511
Å
α angle
109.61
°
β angle
105.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3As4Pd
Sr
3.00 · 37.5%
As
4.00 · 50.0%
Pd
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0411
eV/atom
Formation energy
-0.9017
eV/atom
Corrected total energy
-36.0732
eV
Raw total energy
-36.0732
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0600
eV
DOS at Fermi level
2.7453
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_0_spg71

Decomposition

Sr3(As2Pd)2 Sr3As4

Computed at

2023-09-14 12:21:38.772380

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: agm006065136).

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 agm006065136
data_agm006065136
_cell_length_a     4.79461
_cell_length_b     5.87350
_cell_length_c     8.75110
_cell_angle_alpha  109.60821
_cell_angle_beta   105.89907
_cell_angle_gamma  90.00000
_cell_volume       222.11641
_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 0.19121 0.19121 0.38242 1.00000
  Sr2 Sr 0.80879 0.80879 0.61758 1.00000
  Sr3 Sr 0.00000 0.50000 0.00000 1.00000
  As1 As 0.37974 0.59560 0.75949 1.00000
  As2 As 0.62026 0.40440 0.24051 1.00000
  As3 As 0.62026 0.83611 0.24051 1.00000
  As4 As 0.37974 0.16389 0.75949 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
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