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Ca2Sm2Co(PdO4)3

Alexandria ALEX

Alex-ID: agm010732083 · Space group: P1 (#1)

Basic Information

Formula
Ca2Sm2Co(PdO4)3
Alex-ID
agm010732083
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
241.66
ų
Cell a
5.4456
Å
Cell b
5.7854
Å
Cell c
7.6707
Å
α angle
89.97
°
β angle
90.20
°
γ angle
90.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Sm2Co(PdO4)3
Ca
2.00 · 10.0%
Sm
2.00 · 10.0%
Co
1.00 · 5.0%
Pd
3.00 · 15.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0364
eV/atom
Formation energy
-2.1823
eV/atom
Corrected total energy
-139.2972
eV
Raw total energy
-128.9957
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0879
eV
DOS at Fermi level
4.1827
Total magnetisation
3.3198
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

Ca2Pd3O8 Sm2Pd2O7 Ca6PdO8 Co3O4 CaPd3O4

Computed at

2024-05-14 21:04:49.561983

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: agm010732083).

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 agm010732083
data_agm010732083
_cell_length_a     5.44562
_cell_length_b     5.78545
_cell_length_c     7.67072
_cell_angle_alpha  89.97352
_cell_angle_beta   90.19532
_cell_angle_gamma  90.31880
_cell_volume       241.66328
_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 0.48671 0.43396 0.75658 1.00000
  Ca2 Ca 0.97734 0.07169 0.24492 1.00000
  Sm1 Sm 0.02696 0.92488 0.75890 1.00000
  Sm2 Sm 0.51880 0.57010 0.24187 1.00000
  Co1 Co 0.00017 0.49176 0.99954 1.00000
  Pd1 Pd 0.49950 0.00307 0.49982 1.00000
  Pd2 Pd 0.00006 0.49760 0.50011 1.00000
  Pd3 Pd 0.50126 0.00377 0.00027 1.00000
  O1 O 0.90610 0.53192 0.75945 1.00000
  O2 O 0.62070 0.04346 0.74975 1.00000
  O3 O 0.10001 0.46816 0.24066 1.00000
  O4 O 0.38274 0.95722 0.25011 1.00000
  O5 O 0.68955 0.30503 0.04967 1.00000
  O6 O 0.80420 0.79851 0.44015 1.00000
  O7 O 0.30819 0.69971 0.55995 1.00000
  O8 O 0.19250 0.19578 0.94974 1.00000
  O9 O 0.30921 0.70171 0.95032 1.00000
  O10 O 0.18653 0.19354 0.55570 1.00000
  O11 O 0.68507 0.30635 0.44254 1.00000
  O12 O 0.80441 0.80179 0.04996 1.00000
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