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Pm2PuCd6

Alexandria ALEX

Alex-ID: agm005606382 · Space group: P6/mmm (#191)

Basic Information

Formula
Pm2PuCd6
Alex-ID
agm005606382
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
225.35
ų
Cell a
3.3174
Å
Cell b
8.8565
Å
Cell c
8.8565
Å
α angle
60.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2PuCd6
Pm
2.00 · 22.2%
Pu
1.00 · 11.1%
Cd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0167
eV/atom
Formation energy
-0.2506
eV/atom
Corrected total energy
-31.6304
eV
Raw total energy
-31.6304
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.7167
Total magnetisation
6.2076
μB

Additional Information

Prototype ID

AB2C6_735_spg191

Decomposition

PmCd3 Pu

Computed at

2023-07-06 16:08:47.999834

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: agm005606382).

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 agm005606382
data_agm005606382
_cell_length_a     3.31740
_cell_length_b     8.85646
_cell_length_c     8.85645
_cell_angle_alpha  59.99987
_cell_angle_beta   89.99903
_cell_angle_gamma  89.99902
_cell_volume       225.34501
_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 0.33333 0.33333 1.00000
  Pm2 Pm 1.00000 0.66667 0.66667 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.49962 0.66680 0.00000 1.00000
  Cd2 Cd 0.50038 1.00000 0.33320 1.00000
  Cd3 Cd 0.50038 0.33320 1.00000 1.00000
  Cd4 Cd 0.50000 0.66680 0.33320 1.00000
  Cd5 Cd 0.49962 0.00000 0.66680 1.00000
  Cd6 Cd 0.50000 0.33320 0.66680 1.00000
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