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Cs2Ca2Pd

Alexandria ALEX

Alex-ID: agm002965645 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Cs2Ca2Pd
Alex-ID
agm002965645
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
472.17
ų
Cell a
7.9135
Å
Cell b
7.9135
Å
Cell c
7.5398
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Ca2Pd
Cs
4.00 · 40.0%
Ca
4.00 · 40.0%
Pd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3638
eV/atom
Formation energy
0.0296
eV/atom
Corrected total energy
-21.5234
eV
Raw total energy
-21.5234
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0352
eV
DOS at Fermi level
10.7826
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB2C2_35_spg127

Decomposition

Ca7Pd3 Ca3Pd2 Cs

Computed at

2017-08-21 15:55:38

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: agm002965645).

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 agm002965645
data_agm002965645
_cell_length_a     7.91352
_cell_length_b     7.91352
_cell_length_c     7.53984
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       472.17388
_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 0.19337 0.69337 0.50000 1.00000
  Cs2 Cs 0.69337 0.80663 0.50000 1.00000
  Cs3 Cs 0.80663 0.30663 0.50000 1.00000
  Cs4 Cs 0.30663 0.19337 0.50000 1.00000
  Ca1 Ca 0.31793 0.81793 0.00000 1.00000
  Ca2 Ca 0.81793 0.68207 0.00000 1.00000
  Ca3 Ca 0.68207 0.18207 0.00000 1.00000
  Ca4 Ca 0.18207 0.31793 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.50000 0.50000 0.00000 1.00000
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