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Pm3Cd2Cu

Alexandria ALEX

Alex-ID: agm005709844 · Space group: Cmmm (#65)

Basic Information

Formula
Pm3Cd2Cu
Alex-ID
agm005709844
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
316.38
ų
Cell a
5.2474
Å
Cell b
8.3111
Å
Cell c
7.6455
Å
α angle
90.00
°
β angle
90.00
°
γ angle
71.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Cd2Cu
Pm
6.00 · 50.0%
Cd
4.00 · 33.3%
Cu
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0336
eV/atom
Formation energy
-0.2337
eV/atom
Corrected total energy
-43.3228
eV
Raw total energy
-43.3228
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
14.1067
Total magnetisation
0.7348
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

PmCd PmCu

Computed at

2023-08-29 15:31:21.600068

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: agm005709844).

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 agm005709844
data_agm005709844
_cell_length_a     5.24740
_cell_length_b     8.31110
_cell_length_c     7.64549
_cell_angle_alpha  90.00123
_cell_angle_beta   90.00390
_cell_angle_gamma  71.59779
_cell_volume       316.38230
_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 0.82794 0.34452 0.76936 1.00000
  Pm2 Pm 0.49925 0.00000 0.23983 1.00000
  Pm3 Pm 0.17206 0.65548 0.23064 1.00000
  Pm4 Pm 0.82754 0.34452 0.23064 1.00000
  Pm5 Pm 0.17246 0.65548 0.76936 1.00000
  Pm6 Pm 0.50075 1.00000 0.76017 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.00000 0.50000 1.00000
  Cd3 Cd 0.33437 0.33126 0.50000 1.00000
  Cd4 Cd 0.66563 0.66874 0.50000 1.00000
  Cu1 Cu 0.34263 0.31475 1.00000 1.00000
  Cu2 Cu 0.65737 0.68525 0.00000 1.00000
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