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Pm6Al2Cd

Alexandria ALEX

Alex-ID: agm005643704 · Space group: Immm (#71)

Basic Information

Formula
Pm6Al2Cd
Alex-ID
agm005643704
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
544.52
ų
Cell a
8.9192
Å
Cell b
8.9192
Å
Cell c
8.9192
Å
α angle
105.85
°
β angle
111.93
°
γ angle
110.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Al2Cd
Pm
12.00 · 66.7%
Al
4.00 · 22.2%
Cd
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0426
eV/atom
Formation energy
-0.2074
eV/atom
Corrected total energy
-77.5694
eV
Raw total energy
-77.5694
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
20.3387
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_1148_spg71

Decomposition

Pm2Cd PmAl Pm

Computed at

2023-07-06 10:04:44.278717

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: agm005643704).

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 agm005643704
data_agm005643704
_cell_length_a     8.91924
_cell_length_b     8.91924
_cell_length_c     8.91924
_cell_angle_alpha  105.84981
_cell_angle_beta   111.92561
_cell_angle_gamma  110.70037
_cell_volume       544.52197
_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 0.54656 0.72753 0.81903 1.00000
  Pm2 Pm 0.45344 0.27247 0.18097 1.00000
  Pm3 Pm 0.09150 0.27247 0.81903 1.00000
  Pm4 Pm 0.90850 0.72753 0.18097 1.00000
  Pm5 Pm 0.79791 0.75321 0.55112 1.00000
  Pm6 Pm 0.20209 0.24679 0.44888 1.00000
  Pm7 Pm 0.20209 0.75321 0.95531 1.00000
  Pm8 Pm 0.79791 0.24679 0.04469 1.00000
  Pm9 Pm 0.71296 0.39053 0.67757 1.00000
  Pm10 Pm 0.28704 0.60947 0.32243 1.00000
  Pm11 Pm 0.28704 0.96461 0.67757 1.00000
  Pm12 Pm 0.71296 0.03539 0.32243 1.00000
  Al1 Al 0.50000 0.37817 0.87817 1.00000
  Al2 Al 0.50000 0.62183 0.12183 1.00000
  Al3 Al 0.63764 1.00000 0.63764 1.00000
  Al4 Al 0.36236 0.00000 0.36236 1.00000
  Cd1 Cd 0.00000 0.50000 0.50000 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
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