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PmCd2Cu3

Alexandria ALEX

Alex-ID: agm030992186 · Space group: P6/mmm (#191)

Basic Information

Formula
PmCd2Cu3
Alex-ID
agm030992186
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
114.14
ų
Cell a
5.5073
Å
Cell b
5.5073
Å
Cell c
4.3456
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmCd2Cu3
Pm
1.00 · 16.7%
Cd
2.00 · 33.3%
Cu
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1520
eV/atom
Formation energy
-0.0315
eV/atom
Corrected total energy
-19.2666
eV
Raw total energy
-19.2666
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0369
eV
DOS at Fermi level
4.0500
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C3_1_spg191

Decomposition

PmCd3 PmCdCu4 Cu

Computed at

2024-09-13 13:17:33.126441

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: agm030992186).

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 agm030992186
data_agm030992186
_cell_length_a     5.50729
_cell_length_b     5.50729
_cell_length_c     4.34558
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       114.14412
_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
  Cd1 Cd 0.33333 0.66667 0.00000 1.00000
  Cd2 Cd 0.66667 0.33333 0.00000 1.00000
  Cu1 Cu 0.50000 0.00000 0.50000 1.00000
  Cu2 Cu 0.50000 0.50000 0.50000 1.00000
  Cu3 Cu 0.00000 0.50000 0.50000 1.00000
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