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CsSr3Pd

Alexandria ALEX

Alex-ID: agm003147346 · Space group: R3m (#160)

Basic Information

Formula
CsSr3Pd
Alex-ID
agm003147346
Elements
3
Sites
5
Space group
R3m (#160)
Crystal system
trigonal
Volume
487.30
ų
Cell a
9.6853
Å
Cell b
9.6853
Å
Cell c
9.6853
Å
α angle
49.78
°
β angle
49.78
°
γ angle
49.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSr3Pd
Cs
1.00 · 20.0%
Sr
3.00 · 60.0%
Pd
1.00 · 20.0%

Energy & Stability

Energy above hull
0.6947
eV/atom
Formation energy
0.3959
eV/atom
Corrected total energy
-9.1382
eV
Raw total energy
-9.1382
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9343
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1084_spg160

Decomposition

Sr6Pd Sr5Pd2 Cs

Computed at

2016-04-29 15:54:36

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: agm003147346).

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 agm003147346
data_agm003147346
_cell_length_a     9.68535
_cell_length_b     9.68535
_cell_length_c     9.68535
_cell_angle_alpha  49.78362
_cell_angle_beta   49.78362
_cell_angle_gamma  49.78362
_cell_volume       487.29530
_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 0.82181 0.82181 0.82181 1.00000
  Sr1 Sr 0.83630 0.31303 0.83630 1.00000
  Sr2 Sr 0.31303 0.83630 0.83630 1.00000
  Sr3 Sr 0.83630 0.83630 0.31303 1.00000
  Pd1 Pd 0.06756 0.06756 0.06756 1.00000
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