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CsSr5Pd3

Alexandria ALEX

Alex-ID: agm072288946 · Space group: P6/mmm (#191)

Basic Information

Formula
CsSr5Pd3
Alex-ID
agm072288946
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
358.35
ų
Cell a
6.7165
Å
Cell b
6.7165
Å
Cell c
9.1724
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSr5Pd3
Cs
1.00 · 11.1%
Sr
5.00 · 55.6%
Pd
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1996
eV/atom
Formation energy
-0.2635
eV/atom
Corrected total energy
-27.2543
eV
Raw total energy
-27.2543
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8520
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C5_1064_spg191

Decomposition

Sr7Pd3 Sr3Pd2 Cs

Computed at

2024-09-24 21:10:51.358017

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: agm072288946).

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 agm072288946
data_agm072288946
_cell_length_a     6.71653
_cell_length_b     6.71653
_cell_length_c     9.17244
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       358.34868
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Sr1 Sr 0.00000 0.00000 0.50000 1.00000
  Sr2 Sr 0.66667 0.33333 0.75161 1.00000
  Sr3 Sr 0.33333 0.66667 0.24839 1.00000
  Sr4 Sr 0.33333 0.66667 0.75161 1.00000
  Sr5 Sr 0.66667 0.33333 0.24839 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Pd2 Pd 0.50000 0.00000 0.50000 1.00000
  Pd3 Pd 0.00000 0.50000 0.50000 1.00000
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