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Ca2Ce2Pd5

Alexandria ALEX

Alex-ID: agm009149707 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Ce2Pd5
Alex-ID
agm009149707
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
200.46
ų
Cell a
5.4485
Å
Cell b
5.4485
Å
Cell c
7.3467
Å
α angle
75.99
°
β angle
75.99
°
γ angle
74.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Ce2Pd5
Ca
2.00 · 22.2%
Ce
2.00 · 22.2%
Pd
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1038
eV/atom
Formation energy
-0.6280
eV/atom
Corrected total energy
-47.4878
eV
Raw total energy
-47.4878
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
14.2116
Total magnetisation
1.6791
μB

Additional Information

Prototype ID

A2B2C5_795_spg2

Decomposition

CePd Ca3Pd2 CePd3

Computed at

2024-03-03 03:23:12.541618

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: agm009149707).

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 agm009149707
data_agm009149707
_cell_length_a     5.44849
_cell_length_b     5.44849
_cell_length_c     7.34666
_cell_angle_alpha  75.99350
_cell_angle_beta   75.99350
_cell_angle_gamma  74.80021
_cell_volume       200.45818
_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
  Ca1 Ca 0.30230 0.30230 0.58913 1.00000
  Ca2 Ca 0.69770 0.69770 0.41087 1.00000
  Ce1 Ce 0.22240 0.22240 0.10196 1.00000
  Ce2 Ce 0.77760 0.77760 0.89804 1.00000
  Pd1 Pd 0.74285 0.30378 0.80091 1.00000
  Pd2 Pd 0.25715 0.69622 0.19909 1.00000
  Pd3 Pd 0.30378 0.74285 0.80091 1.00000
  Pd4 Pd 0.69622 0.25715 0.19909 1.00000
  Pd5 Pd 0.00000 0.00000 0.50000 1.00000
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