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CaSm2Zn2Pd5

Alexandria ALEX

Alex-ID: agm005141832 · Space group: P4/mbm (#127)

Basic Information

Formula
CaSm2Zn2Pd5
Alex-ID
agm005141832
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
391.29
ų
Cell a
3.9165
Å
Cell b
9.9954
Å
Cell c
9.9954
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSm2Zn2Pd5
Ca
2.00 · 10.0%
Sm
4.00 · 20.0%
Zn
4.00 · 20.0%
Pd
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0896
eV/atom
Formation energy
-0.6674
eV/atom
Corrected total energy
-93.2879
eV
Raw total energy
-93.2878
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0428
eV
DOS at Fermi level
12.8575
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Sm3Pd4 Ca2ZnPd3 SmZnPd2 Ca2ZnPd2

Computed at

2022-07-14 17:03:00.264335

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: agm005141832).

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 agm005141832
data_agm005141832
_cell_length_a     3.91653
_cell_length_b     9.99537
_cell_length_c     9.99537
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       391.29012
_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 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.00000 0.50000 0.50000 1.00000
  Sm1 Sm 0.00000 0.67810 0.17810 1.00000
  Sm2 Sm 0.00000 0.32190 0.82190 1.00000
  Sm3 Sm 0.00000 0.17810 0.32190 1.00000
  Sm4 Sm 0.00000 0.82190 0.67810 1.00000
  Zn1 Zn 0.00000 0.11643 0.61643 1.00000
  Zn2 Zn 0.00000 0.88357 0.38357 1.00000
  Zn3 Zn 0.00000 0.61643 0.88357 1.00000
  Zn4 Zn 0.00000 0.38357 0.11643 1.00000
  Pd1 Pd 0.50000 0.21755 0.07157 1.00000
  Pd2 Pd 0.50000 0.78245 0.92843 1.00000
  Pd3 Pd 0.50000 0.07157 0.78245 1.00000
  Pd4 Pd 0.50000 0.71755 0.42843 1.00000
  Pd5 Pd 0.50000 0.92843 0.21755 1.00000
  Pd6 Pd 0.50000 0.28245 0.57157 1.00000
  Pd7 Pd 0.50000 0.57157 0.71755 1.00000
  Pd8 Pd 0.50000 0.42843 0.28245 1.00000
  Pd9 Pd 0.50000 0.50000 0.00000 1.00000
  Pd10 Pd 0.50000 0.00000 0.50000 1.00000
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