Navigation

HEAS Data Platform · Materials Science Database

Pm2Zn3Cd5

Alexandria ALEX

Alex-ID: agm003345962 · Space group: Ibam (#72)

Basic Information

Formula
Pm2Zn3Cd5
Alex-ID
agm003345962
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
455.82
ų
Cell a
6.1520
Å
Cell b
9.1430
Å
Cell c
9.1430
Å
α angle
81.85
°
β angle
70.34
°
γ angle
70.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Zn3Cd5
Pm
4.00 · 20.0%
Zn
6.00 · 30.0%
Cd
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0681
eV/atom
Formation energy
-0.2145
eV/atom
Corrected total energy
-40.1982
eV
Raw total energy
-40.1982
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0506
eV
DOS at Fermi level
10.5154
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_91_spg72

Decomposition

PmCd5 Pm2Zn17 PmCd3

Computed at

2022-02-02 14:58:23.199280

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: agm003345962).

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 agm003345962
data_agm003345962
_cell_length_a     6.15195
_cell_length_b     9.14300
_cell_length_c     9.14300
_cell_angle_alpha  81.84747
_cell_angle_beta   70.34051
_cell_angle_gamma  70.34051
_cell_volume       455.82426
_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 0.12967 0.61419 0.12647 1.00000
  Pm2 Pm 0.62967 0.12647 0.61419 1.00000
  Pm3 Pm 0.87033 0.38581 0.87353 1.00000
  Pm4 Pm 0.37033 0.87353 0.38581 1.00000
  Zn1 Zn 0.37517 0.48430 0.76536 1.00000
  Zn2 Zn 0.87517 0.76536 0.48430 1.00000
  Zn3 Zn 0.62483 0.51570 0.23464 1.00000
  Zn4 Zn 0.12483 0.23464 0.51570 1.00000
  Zn5 Zn 0.25000 0.00000 0.00000 1.00000
  Zn6 Zn 0.75000 0.00000 0.00000 1.00000
  Cd1 Cd 0.38692 0.25733 0.96883 1.00000
  Cd2 Cd 0.88692 0.96883 0.25733 1.00000
  Cd3 Cd 0.61308 0.74267 0.03117 1.00000
  Cd4 Cd 0.11308 0.03117 0.74267 1.00000
  Cd5 Cd 0.50111 0.74889 0.74889 1.00000
  Cd6 Cd 0.49889 0.25111 0.25111 1.00000
  Cd7 Cd 0.75000 0.50000 0.50000 1.00000
  Cd8 Cd 0.25000 0.50000 0.50000 1.00000
  Cd9 Cd 0.99889 0.25111 0.25111 1.00000
  Cd10 Cd 0.00111 0.74889 0.74889 1.00000
Get direct link