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Pm3Zn9Cd2

Alexandria ALEX

Alex-ID: agm005601722 · Space group: Immm (#71)

Basic Information

Formula
Pm3Zn9Cd2
Alex-ID
agm005601722
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
276.29
ų
Cell a
4.5334
Å
Cell b
8.9428
Å
Cell c
8.4602
Å
α angle
121.91
°
β angle
105.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Zn9Cd2
Pm
3.00 · 21.4%
Zn
9.00 · 64.3%
Cd
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-0.3120
eV/atom
Corrected total energy
-31.9703
eV
Raw total energy
-31.9703
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0753
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_126_spg71

Decomposition

Pm3Zn8Cd3 Pm3Zn11

Computed at

2023-06-15 06:04:04.116751

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: agm005601722).

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 agm005601722
data_agm005601722
_cell_length_a     4.53338
_cell_length_b     8.94283
_cell_length_c     8.46020
_cell_angle_alpha  121.90576
_cell_angle_beta   105.54077
_cell_angle_gamma  90.00000
_cell_volume       276.28643
_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 0.00000 0.00000 1.00000
  Pm2 Pm 0.29233 0.29233 0.58466 1.00000
  Pm3 Pm 0.70767 0.70767 0.41534 1.00000
  Zn1 Zn 0.00000 0.50000 0.00000 1.00000
  Zn2 Zn 0.33707 0.97554 0.67414 1.00000
  Zn3 Zn 0.66293 0.02446 0.32586 1.00000
  Zn4 Zn 0.33707 0.69860 0.67414 1.00000
  Zn5 Zn 0.66293 0.30140 0.32586 1.00000
  Zn6 Zn 0.14355 0.86497 0.28709 1.00000
  Zn7 Zn 0.85645 0.13503 0.71291 1.00000
  Zn8 Zn 0.14355 0.42213 0.28709 1.00000
  Zn9 Zn 0.85645 0.57787 0.71291 1.00000
  Cd1 Cd 0.50000 0.31263 1.00000 1.00000
  Cd2 Cd 0.50000 0.68737 0.00000 1.00000
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