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Pm9Lu2Pu

Alexandria ALEX

Alex-ID: agm101665151 · Space group: P6/mmm (#191)

Basic Information

Formula
Pm9Lu2Pu
Alex-ID
agm101665151
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
400.12
ų
Cell a
11.4336
Å
Cell b
11.4336
Å
Cell c
3.5367
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm9Lu2Pu
Pm
9.00 · 75.0%
Lu
2.00 · 16.7%
Pu
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0863
eV/atom
Formation energy
0.0863
eV/atom
Corrected total energy
-65.0935
eV
Raw total energy
-65.0935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
20.4217
Total magnetisation
6.5680
μB

Additional Information

Prototype ID

AB2C9_107_spg65

Decomposition

Pm Lu Pu

Computed at

2025-05-20 14:58:30

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: agm101665151).

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 agm101665151
data_agm101665151
_cell_length_a     11.43361
_cell_length_b     11.43361
_cell_length_c     3.53668
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.06855
_cell_volume       400.12166
_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 0.17664 0.82336 0.00000 1.00000
  Pm2 Pm 0.00000 0.50000 0.50000 1.00000
  Pm3 Pm 0.50000 0.50000 0.50000 1.00000
  Pm4 Pm 0.17612 0.35240 0.00000 1.00000
  Pm5 Pm 0.82336 0.17664 0.00000 1.00000
  Pm6 Pm 0.35240 0.17612 0.00000 1.00000
  Pm7 Pm 0.82388 0.64760 0.00000 1.00000
  Pm8 Pm 0.50000 0.00000 0.50000 1.00000
  Pm9 Pm 0.64760 0.82388 0.00000 1.00000
  Lu1 Lu 0.33353 0.66647 0.50000 1.00000
  Lu2 Lu 0.66647 0.33353 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
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