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CsSr3Pd

Alexandria ALEX

Alex-ID: agm003147356 · Space group: Cmcm (#63)

Basic Information

Formula
CsSr3Pd
Alex-ID
agm003147356
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
510.71
ų
Cell a
8.3180
Å
Cell b
8.3180
Å
Cell c
7.7233
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSr3Pd
Cs
2.00 · 20.0%
Sr
6.00 · 60.0%
Pd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2882
eV/atom
Formation energy
-0.0105
eV/atom
Corrected total energy
-22.3408
eV
Raw total energy
-22.3408
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
11.8086
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1286_spg63

Decomposition

Sr6Pd Sr5Pd2 Cs

Computed at

2016-04-05 10:14:24

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: agm003147356).

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 agm003147356
data_agm003147356
_cell_length_a     8.31805
_cell_length_b     8.31805
_cell_length_c     7.72327
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.11546
_cell_volume       510.70663
_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 0.43331 0.56669 0.25000 1.00000
  Cs2 Cs 0.56669 0.43331 0.75000 1.00000
  Sr1 Sr 0.51758 0.07572 0.25000 1.00000
  Sr2 Sr 0.92428 0.48242 0.25000 1.00000
  Sr3 Sr 0.07572 0.51758 0.75000 1.00000
  Sr4 Sr 0.48242 0.92428 0.75000 1.00000
  Sr5 Sr 0.00000 0.00000 0.00000 1.00000
  Sr6 Sr 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.18183 0.81817 0.25000 1.00000
  Pd2 Pd 0.81817 0.18183 0.75000 1.00000
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