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Ca3(SbPd)4

Alexandria ALEX

Alex-ID: agm009773822 · Space group: Immm (#71)

Basic Information

Formula
Ca3(SbPd)4
Alex-ID
agm009773822
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
247.92
ų
Cell a
8.5712
Å
Cell b
8.5712
Å
Cell c
8.5712
Å
α angle
149.34
°
β angle
128.86
°
γ angle
60.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3(SbPd)4
Ca
3.00 · 27.3%
Sb
4.00 · 36.4%
Pd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0116
eV/atom
Formation energy
-0.8282
eV/atom
Corrected total energy
-52.3775
eV
Raw total energy
-52.3775
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
5.3134
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_73_spg71

Decomposition

SbPd CaSbPd

Computed at

2024-12-25 19:09:30

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: agm009773822).

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 agm009773822
data_agm009773822
_cell_length_a     8.57116
_cell_length_b     8.57116
_cell_length_c     8.57116
_cell_angle_alpha  149.33500
_cell_angle_beta   128.85733
_cell_angle_gamma  60.82050
_cell_volume       247.91879
_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 0.12686 0.12686 0.00000 1.00000
  Ca2 Ca 0.87314 0.87314 0.00000 1.00000
  Ca3 Ca 0.50000 0.00000 0.50000 1.00000
  Sb1 Sb 0.71855 0.21855 0.50000 1.00000
  Sb2 Sb 0.28145 0.78145 0.50000 1.00000
  Sb3 Sb 0.80016 0.50000 0.30016 1.00000
  Sb4 Sb 0.19984 0.50000 0.69984 1.00000
  Pd1 Pd 0.12459 0.32265 0.80195 1.00000
  Pd2 Pd 0.47930 0.67735 0.80195 1.00000
  Pd3 Pd 0.87541 0.67735 0.19805 1.00000
  Pd4 Pd 0.52070 0.32265 0.19805 1.00000
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