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Ca6Pd5

Alexandria ALEX

Alex-ID: agm007816632 · Space group: Cmmm (#65)

Basic Information

Formula
Ca6Pd5
Alex-ID
agm007816632
Elements
2
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
265.42
ų
Cell a
7.8616
Å
Cell b
7.8616
Å
Cell c
7.1663
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6Pd5
Ca
6.00 · 54.5%
Pd
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0287
eV/atom
Formation energy
-0.6258
eV/atom
Corrected total energy
-44.8607
eV
Raw total energy
-44.8607
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0166
eV
DOS at Fermi level
6.5399
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B6_26_spg12

Decomposition

CaPd Ca3Pd2

Computed at

2024-05-10 23:50:38.122827

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: agm007816632).

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 agm007816632
data_agm007816632
_cell_length_a     7.86163
_cell_length_b     7.86163
_cell_length_c     7.16630
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.18292
_cell_volume       265.42240
_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 0.50000 0.50000 0.25156 1.00000
  Ca2 Ca 0.50000 0.50000 0.74844 1.00000
  Ca3 Ca 0.83223 0.16777 0.25276 1.00000
  Ca4 Ca 0.83223 0.16777 0.74724 1.00000
  Ca5 Ca 0.16777 0.83223 0.74724 1.00000
  Ca6 Ca 0.16777 0.83223 0.25276 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.67034 0.32966 0.00000 1.00000
  Pd3 Pd 0.32966 0.67034 0.00000 1.00000
  Pd4 Pd 0.33481 0.66519 0.50000 1.00000
  Pd5 Pd 0.66519 0.33481 0.50000 1.00000
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