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PmCd7Cu5

Alexandria ALEX

Alex-ID: agm006065367 · Space group: Imm2 (#44)

Basic Information

Formula
PmCd7Cu5
Alex-ID
agm006065367
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
240.81
ų
Cell a
5.3142
Å
Cell b
7.2370
Å
Cell c
7.2370
Å
α angle
82.09
°
β angle
68.46
°
γ angle
68.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmCd7Cu5
Pm
1.00 · 7.7%
Cd
7.00 · 53.8%
Cu
5.00 · 38.5%

Energy & Stability

Energy above hull
0.0484
eV/atom
Formation energy
-0.0525
eV/atom
Corrected total energy
-32.6979
eV
Raw total energy
-32.6979
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0335
eV
DOS at Fermi level
7.8620
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_7_spg44

Decomposition

Pm2Cd17 PmCd5 Cu

Computed at

2023-08-07 17:36:19.751855

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: agm006065367).

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 agm006065367
data_agm006065367
_cell_length_a     5.31423
_cell_length_b     7.23703
_cell_length_c     7.23703
_cell_angle_alpha  82.09274
_cell_angle_beta   68.45973
_cell_angle_gamma  68.45974
_cell_volume       240.80959
_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 0.01453 0.98547 0.98547 1.00000
  Cd1 Cd 0.66481 0.33519 0.33519 1.00000
  Cd2 Cd 0.34677 0.65323 0.65323 1.00000
  Cd3 Cd 0.99211 0.35206 0.66372 1.00000
  Cd4 Cd 0.99211 0.66372 0.35206 1.00000
  Cd5 Cd 0.27916 0.22084 0.22084 1.00000
  Cd6 Cd 0.50197 0.79248 0.20358 1.00000
  Cd7 Cd 0.50197 0.20358 0.79248 1.00000
  Cu1 Cu 0.49582 0.99265 0.51394 1.00000
  Cu2 Cu 0.99759 0.99265 0.51394 1.00000
  Cu3 Cu 0.49582 0.51394 0.99265 1.00000
  Cu4 Cu 0.99759 0.51394 0.99265 1.00000
  Cu5 Cu 0.71975 0.78025 0.78025 1.00000
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