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CaSm(YPd2)2

Alexandria ALEX

Alex-ID: agm020048232 · Space group: P1 (#1)

Basic Information

Formula
CaSm(YPd2)2
Alex-ID
agm020048232
Elements
4
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
371.76
ų
Cell a
7.2856
Å
Cell b
7.2602
Å
Cell c
7.6838
Å
α angle
74.63
°
β angle
74.67
°
γ angle
76.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSm(YPd2)2
Ca
2.00 · 12.5%
Sm
2.00 · 12.5%
Y
4.00 · 25.0%
Pd
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0108
eV/atom
Formation energy
-0.8360
eV/atom
Corrected total energy
-94.2222
eV
Raw total energy
-94.2222
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0419
eV
DOS at Fermi level
9.7799
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_364_spg8

Decomposition

CaYPd2 SmPd YPd

Computed at

2025-02-22 22:54:58

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: agm020048232).

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 agm020048232
data_agm020048232
_cell_length_a     7.28563
_cell_length_b     7.26020
_cell_length_c     7.68376
_cell_angle_alpha  74.62723
_cell_angle_beta   74.66880
_cell_angle_gamma  76.25278
_cell_volume       371.76024
_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 0.58318 0.22826 0.89881 1.00000
  Ca2 Ca 0.55001 0.70783 0.03573 1.00000
  Sm1 Sm 0.07487 0.73358 0.89749 1.00000
  Sm2 Sm 0.55439 0.70114 0.53602 1.00000
  Y1 Y 0.57860 0.23337 0.39567 1.00000
  Y2 Y 0.05785 0.20479 0.03674 1.00000
  Y3 Y 0.08075 0.72960 0.39832 1.00000
  Y4 Y 0.05022 0.20728 0.53422 1.00000
  Pd1 Pd 0.85515 0.50401 0.26147 1.00000
  Pd2 Pd 0.78273 0.92860 0.18651 1.00000
  Pd3 Pd 0.27686 0.42848 0.66877 1.00000
  Pd4 Pd 0.35113 0.01200 0.74809 1.00000
  Pd5 Pd 0.77746 0.92922 0.65903 1.00000
  Pd6 Pd 0.35374 0.00924 0.27095 1.00000
  Pd7 Pd 0.86572 0.50892 0.75585 1.00000
  Pd8 Pd 0.26750 0.42560 0.18172 1.00000
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