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Ca2SbPd3

Alexandria ALEX

Alex-ID: agm005686006 · Space group: R-3m (#166)

Basic Information

Formula
Ca2SbPd3
Alex-ID
agm005686006
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
124.31
ų
Cell a
5.4597
Å
Cell b
5.4597
Å
Cell c
5.4597
Å
α angle
63.63
°
β angle
63.63
°
γ angle
63.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2SbPd3
Ca
2.00 · 33.3%
Sb
1.00 · 16.7%
Pd
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0261
eV/atom
Formation energy
-0.7869
eV/atom
Corrected total energy
-28.4267
eV
Raw total energy
-28.4267
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3675
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

CaPd2 CaSbPd

Computed at

2023-08-07 06:23:33.998225

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: agm005686006).

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 agm005686006
data_agm005686006
_cell_length_a     5.45970
_cell_length_b     5.45970
_cell_length_c     5.45970
_cell_angle_alpha  63.63104
_cell_angle_beta   63.63104
_cell_angle_gamma  63.63104
_cell_volume       124.30809
_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 0.37390 0.37390 0.37390 1.00000
  Ca2 Ca 0.62610 0.62610 0.62610 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.50000 0.00000 0.00000 1.00000
  Pd3 Pd 0.00000 0.50000 0.00000 1.00000
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