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Ca4CdPd

Alexandria ALEX

Alex-ID: agm005804574 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
Ca4CdPd
Alex-ID
agm005804574
Elements
3
Sites
24
Space group
F-43m (#216)
Crystal system
cubic
Volume
731.26
ų
Cell a
10.1126
Å
Cell b
10.1126
Å
Cell c
10.1126
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4CdPd
Ca
16.00 · 66.7%
Cd
4.00 · 16.7%
Pd
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0134
eV/atom
Formation energy
-0.4006
eV/atom
Corrected total energy
-66.1139
eV
Raw total energy
-66.1139
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.8085
Total magnetisation
0.5674
μB

Additional Information

Prototype ID

ABC4_183_spg216

Decomposition

Ca5Cd3 Ca5Pd2 CaCd

Computed at

2023-07-27 08:34:07.679340

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: agm005804574).

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 agm005804574
data_agm005804574
_cell_length_a     10.11259
_cell_length_b     10.11258
_cell_length_c     10.11258
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00001
_cell_angle_gamma  60.00001
_cell_volume       731.25981
_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 0.40212 0.40212 0.40212 1.00000
  Ca2 Ca 0.79365 0.40212 0.40212 1.00000
  Ca3 Ca 0.40212 0.79365 0.40212 1.00000
  Ca4 Ca 0.40212 0.40212 0.79365 1.00000
  Ca5 Ca 0.55433 0.55433 0.94567 1.00000
  Ca6 Ca 0.94567 0.94567 0.55433 1.00000
  Ca7 Ca 0.55433 0.94567 0.55433 1.00000
  Ca8 Ca 0.94567 0.55433 0.94567 1.00000
  Ca9 Ca 0.94567 0.55433 0.55433 1.00000
  Ca10 Ca 0.55433 0.94567 0.94567 1.00000
  Ca11 Ca 0.19095 0.19095 0.80905 1.00000
  Ca12 Ca 0.80905 0.80905 0.19095 1.00000
  Ca13 Ca 0.19095 0.80905 0.19095 1.00000
  Ca14 Ca 0.80905 0.19095 0.80905 1.00000
  Ca15 Ca 0.80905 0.19095 0.19095 1.00000
  Ca16 Ca 0.19095 0.80905 0.80905 1.00000
  Cd1 Cd 0.16985 0.16985 0.16985 1.00000
  Cd2 Cd 0.49045 0.16985 0.16985 1.00000
  Cd3 Cd 0.16985 0.49044 0.16985 1.00000
  Cd4 Cd 0.16985 0.16985 0.49044 1.00000
  Pd1 Pd 0.61024 0.61024 0.61024 1.00000
  Pd2 Pd 0.16927 0.61024 0.61024 1.00000
  Pd3 Pd 0.61024 0.16927 0.61024 1.00000
  Pd4 Pd 0.61024 0.61024 0.16927 1.00000
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