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Pm2Pu12Ir7

Alexandria ALEX

Alex-ID: agm005668685 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Pm2Pu12Ir7
Alex-ID
agm005668685
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
480.20
ų
Cell a
11.6516
Å
Cell b
11.6516
Å
Cell c
4.0843
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Pu12Ir7
Pm
2.00 · 9.5%
Pu
12.00 · 57.1%
Ir
7.00 · 33.3%

Energy & Stability

Energy above hull
0.1138
eV/atom
Formation energy
-0.3020
eV/atom
Corrected total energy
-249.8526
eV
Raw total energy
-249.8526
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
82.6256
Total magnetisation
30.5593
μB

Additional Information

Prototype ID

A2B7C12_1_spg174

Decomposition

Pu5Ir3 Pm2Pu3Ir4 Pu

Computed at

2023-06-24 18:40:09.728180

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: agm005668685).

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 agm005668685
data_agm005668685
_cell_length_a     11.65155
_cell_length_b     11.65155
_cell_length_c     4.08432
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       480.19529
_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 0.50000 1.00000
  Pm2 Pm 0.66667 0.33333 0.00000 1.00000
  Pu1 Pu 0.91786 0.61146 0.50000 1.00000
  Pu2 Pu 0.69360 0.08214 0.50000 1.00000
  Pu3 Pu 0.38854 0.30640 0.50000 1.00000
  Pu4 Pu 0.24215 0.79103 0.50000 1.00000
  Pu5 Pu 0.54888 0.75785 0.50000 1.00000
  Pu6 Pu 0.20897 0.45112 0.50000 1.00000
  Pu7 Pu 0.04039 0.55072 0.00000 1.00000
  Pu8 Pu 0.51033 0.95961 0.00000 1.00000
  Pu9 Pu 0.44928 0.48967 0.00000 1.00000
  Pu10 Pu 0.75366 0.72915 0.00000 1.00000
  Pu11 Pu 0.97549 0.24634 0.00000 1.00000
  Pu12 Pu 0.27085 0.02451 0.00000 1.00000
  Ir1 Ir 0.33333 0.66667 0.00000 1.00000
  Ir2 Ir 0.02005 0.80382 0.00000 1.00000
  Ir3 Ir 0.78377 0.97995 0.00000 1.00000
  Ir4 Ir 0.19618 0.21623 0.00000 1.00000
  Ir5 Ir 0.65606 0.53964 0.50000 1.00000
  Ir6 Ir 0.88358 0.34394 0.50000 1.00000
  Ir7 Ir 0.46036 0.11642 0.50000 1.00000
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