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Ce6Co2Pd

Alexandria ALEX

Alex-ID: agm005806963 · Space group: Immm (#71)

Basic Information

Formula
Ce6Co2Pd
Alex-ID
agm005806963
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
421.25
ų
Cell a
8.1852
Å
Cell b
8.1852
Å
Cell c
8.1852
Å
α angle
108.38
°
β angle
107.59
°
γ angle
112.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6Co2Pd
Ce
12.00 · 66.7%
Co
4.00 · 22.2%
Pd
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0853
eV/atom
Formation energy
-0.1959
eV/atom
Corrected total energy
-113.6133
eV
Raw total energy
-113.6133
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
50.0462
Total magnetisation
6.9184
μB

Additional Information

Prototype ID

AB2C6_1783_spg71

Decomposition

CeCo Ce CePd

Computed at

2023-07-07 01:35:14.101163

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: agm005806963).

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 agm005806963
data_agm005806963
_cell_length_a     8.18522
_cell_length_b     8.18523
_cell_length_c     8.18522
_cell_angle_alpha  108.38381
_cell_angle_beta   107.58834
_cell_angle_gamma  112.48504
_cell_volume       421.25291
_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
  Ce1 Ce 0.52554 0.70034 0.82520 1.00000
  Ce2 Ce 0.47446 0.29966 0.17480 1.00000
  Ce3 Ce 0.12486 0.29966 0.82520 1.00000
  Ce4 Ce 0.87514 0.70034 0.17480 1.00000
  Ce5 Ce 0.80939 0.75523 0.56461 1.00000
  Ce6 Ce 0.19061 0.24477 0.43539 1.00000
  Ce7 Ce 0.19061 0.75523 0.94584 1.00000
  Ce8 Ce 0.80939 0.24477 0.05416 1.00000
  Ce9 Ce 0.68433 0.33566 0.65133 1.00000
  Ce10 Ce 0.31567 0.66434 0.34867 1.00000
  Ce11 Ce 0.31567 0.96701 0.65133 1.00000
  Ce12 Ce 0.68433 0.03299 0.34867 1.00000
  Co1 Co 0.50000 0.35500 0.85500 1.00000
  Co2 Co 0.50000 0.64500 0.14500 1.00000
  Co3 Co 0.71308 1.00000 0.71307 1.00000
  Co4 Co 0.28693 0.00000 0.28693 1.00000
  Pd1 Pd 0.00000 0.50000 0.50000 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
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