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Pm2Zn5CdRh2

Alexandria ALEX

Alex-ID: agm005136497 · Space group: P4/mbm (#127)

Basic Information

Formula
Pm2Zn5CdRh2
Alex-ID
agm005136497
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
383.84
ų
Cell a
4.1373
Å
Cell b
9.6320
Å
Cell c
9.6320
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Zn5CdRh2
Pm
4.00 · 20.0%
Zn
10.00 · 50.0%
Cd
2.00 · 10.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1090
eV/atom
Formation energy
-0.3734
eV/atom
Corrected total energy
-70.5059
eV
Raw total energy
-70.5059
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5998
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

Pm3Zn8Cd3 PmZn3Rh2 PmZnRh PmCd3

Computed at

2022-07-15 06:51:30.396962

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: agm005136497).

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 agm005136497
data_agm005136497
_cell_length_a     4.13732
_cell_length_b     9.63202
_cell_length_c     9.63202
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       383.84322
_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 0.00000 0.68035 0.18035 1.00000
  Pm2 Pm 0.00000 0.31965 0.81965 1.00000
  Pm3 Pm 0.00000 0.18035 0.31965 1.00000
  Pm4 Pm 0.00000 0.81965 0.68035 1.00000
  Zn1 Zn 0.50000 0.21198 0.05898 1.00000
  Zn2 Zn 0.50000 0.78802 0.94102 1.00000
  Zn3 Zn 0.50000 0.05898 0.78802 1.00000
  Zn4 Zn 0.50000 0.71198 0.44102 1.00000
  Zn5 Zn 0.50000 0.94102 0.21198 1.00000
  Zn6 Zn 0.50000 0.28802 0.55898 1.00000
  Zn7 Zn 0.50000 0.55898 0.71198 1.00000
  Zn8 Zn 0.50000 0.44102 0.28802 1.00000
  Zn9 Zn 0.50000 0.50000 0.00000 1.00000
  Zn10 Zn 0.50000 0.00000 0.50000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.00000 0.11640 0.61640 1.00000
  Rh2 Rh 0.00000 0.88360 0.38360 1.00000
  Rh3 Rh 0.00000 0.61640 0.88360 1.00000
  Rh4 Rh 0.00000 0.38360 0.11640 1.00000
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