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Ca3Sb4Pd7

Alexandria ALEX

Alex-ID: agm005704245 · Space group: C2/m (#12)

Basic Information

Formula
Ca3Sb4Pd7
Alex-ID
agm005704245
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
292.94
ų
Cell a
4.4308
Å
Cell b
8.7405
Å
Cell c
8.5891
Å
α angle
67.77
°
β angle
75.05
°
γ angle
75.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Sb4Pd7
Ca
3.00 · 21.4%
Sb
4.00 · 28.6%
Pd
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0084
eV/atom
Formation energy
-0.7481
eV/atom
Corrected total energy
-69.3186
eV
Raw total energy
-69.3186
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
7.1706
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_31_spg12

Decomposition

CaSb2Pd3 Ca2(SbPd3)3 CaSbPd

Computed at

2023-06-29 16:09:36.420660

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: agm005704245).

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 agm005704245
data_agm005704245
_cell_length_a     4.43078
_cell_length_b     8.74055
_cell_length_c     8.58910
_cell_angle_alpha  67.77041
_cell_angle_beta   75.05269
_cell_angle_gamma  75.31756
_cell_volume       292.93886
_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 0.33660 0.17171 0.15510 1.00000
  Ca2 Ca 0.66340 0.82829 0.84490 1.00000
  Ca3 Ca 0.00000 0.50000 0.50000 1.00000
  Sb1 Sb 0.67976 0.44534 0.19514 1.00000
  Sb2 Sb 0.32024 0.55466 0.80486 1.00000
  Sb3 Sb 0.88875 0.88551 0.33700 1.00000
  Sb4 Sb 0.11125 0.11449 0.66300 1.00000
  Pd1 Pd 0.30023 0.85711 0.54243 1.00000
  Pd2 Pd 0.49763 0.24925 0.75548 1.00000
  Pd3 Pd 0.86730 0.36813 0.89726 1.00000
  Pd4 Pd 0.69977 0.14289 0.45757 1.00000
  Pd5 Pd 0.13270 0.63187 0.10274 1.00000
  Pd6 Pd 0.00000 0.00000 0.00000 1.00000
  Pd7 Pd 0.50237 0.75075 0.24452 1.00000
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