Navigation

HEAS Data Platform · Materials Science Database

Pm2Cd3

Alexandria ALEX

Alex-ID: agm005530278 · Space group: Cmcm (#63)

Basic Information

Formula
Pm2Cd3
Alex-ID
agm005530278
Elements
2
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
266.21
ų
Cell a
3.5006
Å
Cell b
5.0352
Å
Cell c
15.2039
Å
α angle
90.00
°
β angle
96.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Cd3
Pm
4.00 · 40.0%
Cd
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0263
eV/atom
Formation energy
-0.3031
eV/atom
Corrected total energy
-27.5753
eV
Raw total energy
-27.5753
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0113
eV
DOS at Fermi level
8.7276
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

A2B3_981_spg63

Decomposition

PmCd PmCd2

Computed at

2023-05-26 17:15:26.740698

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: agm005530278).

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 agm005530278
data_agm005530278
_cell_length_a     3.50062
_cell_length_b     5.03522
_cell_length_c     15.20389
_cell_angle_alpha  90.00000
_cell_angle_beta   96.61070
_cell_angle_gamma  90.00000
_cell_volume       266.20807
_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 0.28604 0.75000 0.57209 1.00000
  Pm2 Pm 0.71396 0.25000 0.42791 1.00000
  Pm3 Pm 0.57371 0.75000 0.14741 1.00000
  Pm4 Pm 0.42629 0.25000 0.85259 1.00000
  Cd1 Cd 0.17311 0.75000 0.34622 1.00000
  Cd2 Cd 0.82689 0.25000 0.65378 1.00000
  Cd3 Cd 0.88011 0.75000 0.76022 1.00000
  Cd4 Cd 0.11989 0.25000 0.23978 1.00000
  Cd5 Cd 0.02348 0.25000 0.04695 1.00000
  Cd6 Cd 0.97652 0.75000 0.95305 1.00000
Get direct link