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Pm6CdCo2

Alexandria ALEX

Alex-ID: agm005698939 · Space group: Immm (#71)

Basic Information

Formula
Pm6CdCo2
Alex-ID
agm005698939
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
485.18
ų
Cell a
8.5803
Å
Cell b
8.5803
Å
Cell c
8.5803
Å
α angle
107.16
°
β angle
112.45
°
γ angle
108.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6CdCo2
Pm
12.00 · 66.7%
Cd
2.00 · 11.1%
Co
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0225
eV/atom
Formation energy
-0.1398
eV/atom
Corrected total energy
-89.8664
eV
Raw total energy
-89.8664
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
16.9410
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1783_spg71

Decomposition

Pm5Co2 Pm4CdCo PmCo

Computed at

2023-07-06 20:36:02.565734

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: agm005698939).

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 agm005698939
data_agm005698939
_cell_length_a     8.58026
_cell_length_b     8.58026
_cell_length_c     8.58026
_cell_angle_alpha  107.15997
_cell_angle_beta   112.45317
_cell_angle_gamma  108.84635
_cell_volume       485.17938
_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
  Pm1 Pm 0.53302 0.81801 0.71500 1.00000
  Pm2 Pm 0.46698 0.18199 0.28500 1.00000
  Pm3 Pm 0.10301 0.81801 0.28500 1.00000
  Pm4 Pm 0.89699 0.18199 0.71500 1.00000
  Pm5 Pm 0.79615 0.02989 0.23374 1.00000
  Pm6 Pm 0.20385 0.97011 0.76626 1.00000
  Pm7 Pm 0.20385 0.43759 0.23374 1.00000
  Pm8 Pm 0.79615 0.56241 0.76626 1.00000
  Pm9 Pm 0.68663 0.32313 0.00976 1.00000
  Pm10 Pm 0.31337 0.67687 0.99024 1.00000
  Pm11 Pm 0.31337 0.32313 0.63650 1.00000
  Pm12 Pm 0.68663 0.67687 0.36350 1.00000
  Cd1 Cd 0.00000 0.50000 0.50000 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.11191 0.61191 1.00000
  Co2 Co 0.50000 0.88809 0.38809 1.00000
  Co3 Co 0.66238 0.66238 0.00000 1.00000
  Co4 Co 0.33762 0.33762 1.00000 1.00000
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