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CaSm3Pd4

Alexandria ALEX

Alex-ID: agm005966441 · Space group: Im-3m (#229)

Basic Information

Formula
CaSm3Pd4
Alex-ID
agm005966441
Elements
3
Sites
8
Space group
Im-3m (#229)
Crystal system
cubic
Volume
181.18
ų
Cell a
6.1742
Å
Cell b
6.1742
Å
Cell c
6.1742
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSm3Pd4
Ca
1.00 · 12.5%
Pd
4.00 · 50.0%
Sm
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0420
eV/atom
Formation energy
-0.7708
eV/atom
Corrected total energy
-43.1106
eV
Raw total energy
-43.1106
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9565
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_448_spg229

Decomposition

CaSmPd2 SmPd

Computed at

2023-09-15 12:41:53.872995

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: agm005966441).

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 agm005966441
data_agm005966441
_cell_length_a     6.17419
_cell_length_b     6.17419
_cell_length_c     6.17419
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       181.18320
_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
  Pd1 Pd 0.00000 0.00000 0.49992 1.00000
  Pd2 Pd 0.50008 0.50008 0.50008 1.00000
  Pd3 Pd 0.49992 0.00000 0.00000 1.00000
  Pd4 Pd 0.00000 0.49992 0.00000 1.00000
  Sm1 Sm 0.00000 0.50000 0.50000 1.00000
  Sm2 Sm 0.50000 0.00000 0.50000 1.00000
  Sm3 Sm 0.50000 0.50000 0.00000 1.00000
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