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Pm2Zn12CdCu3

Alexandria ALEX

Alex-ID: agm004498720 · Space group: R-3m (#166)

Basic Information

Formula
Pm2Zn12CdCu3
Alex-ID
agm004498720
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
399.96
ų
Cell a
8.5565
Å
Cell b
8.5565
Å
Cell c
8.5565
Å
α angle
55.81
°
β angle
55.81
°
γ angle
55.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Zn12CdCu3
Pm
2.00 · 11.1%
Zn
12.00 · 66.7%
Cd
1.00 · 5.6%
Cu
3.00 · 16.7%

Energy & Stability

Energy above hull
0.4925
eV/atom
Formation energy
0.2444
eV/atom
Corrected total energy
-33.8443
eV
Raw total energy
-33.8443
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2489
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_105_spg166

Decomposition

Pm3Zn8Cd3 PmCd3 PmZn3Cu2 PmZn9Cu2

Computed at

2022-06-19 07:05:45.075315

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: agm004498720).

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 agm004498720
data_agm004498720
_cell_length_a     8.55655
_cell_length_b     8.55655
_cell_length_c     8.55655
_cell_angle_alpha  55.81179
_cell_angle_beta   55.81179
_cell_angle_gamma  55.81179
_cell_volume       399.95897
_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 0.60383 0.60383 0.60383 1.00000
  Pm2 Pm 0.39617 0.39617 0.39617 1.00000
  Zn1 Zn 0.35068 0.35068 0.86015 1.00000
  Zn2 Zn 0.84145 0.84145 0.48479 1.00000
  Zn3 Zn 0.48479 0.84145 0.84145 1.00000
  Zn4 Zn 0.86015 0.35068 0.35068 1.00000
  Zn5 Zn 0.84145 0.48479 0.84145 1.00000
  Zn6 Zn 0.35068 0.86015 0.35068 1.00000
  Zn7 Zn 0.64932 0.64932 0.13985 1.00000
  Zn8 Zn 0.15855 0.15855 0.51521 1.00000
  Zn9 Zn 0.51521 0.15855 0.15855 1.00000
  Zn10 Zn 0.13985 0.64932 0.64932 1.00000
  Zn11 Zn 0.15855 0.51521 0.15855 1.00000
  Zn12 Zn 0.64932 0.13985 0.64932 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.50000 0.00000 1.00000
  Cu3 Cu 0.00000 0.00000 0.50000 1.00000
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