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Pr2Pu12Ir7

Alexandria ALEX

Alex-ID: agm005668668 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Pr2Pu12Ir7
Alex-ID
agm005668668
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
484.93
ų
Cell a
4.2318
Å
Cell b
11.5030
Å
Cell c
11.5030
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Pu12Ir7
Pr
2.00 · 9.5%
Pu
12.00 · 57.1%
Ir
7.00 · 33.3%

Energy & Stability

Energy above hull
0.1135
eV/atom
Formation energy
-0.2897
eV/atom
Corrected total energy
-249.6620
eV
Raw total energy
-249.6620
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
82.0444
Total magnetisation
-0.3053
μB

Additional Information

Prototype ID

A2B7C12_1_spg174

Decomposition

Pu5Ir3 Pr2Pu3Ir4 Pu

Computed at

2023-06-21 15:26:37.571893

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: agm005668668).

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 agm005668668
data_agm005668668
_cell_length_a     4.23179
_cell_length_b     11.50305
_cell_length_c     11.50305
_cell_angle_alpha  119.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       484.93193
_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
  Pr1 Pr 0.50000 0.00000 0.00000 1.00000
  Pr2 Pr 0.00000 0.66667 0.33333 1.00000
  Pu1 Pu 0.50000 0.92831 0.61113 1.00000
  Pu2 Pu 0.50000 0.68282 0.07169 1.00000
  Pu3 Pu 0.50000 0.38887 0.31718 1.00000
  Pu4 Pu 0.50000 0.23819 0.78856 1.00000
  Pu5 Pu 0.50000 0.55037 0.76181 1.00000
  Pu6 Pu 0.50000 0.21144 0.44963 1.00000
  Pu7 Pu 0.00000 0.03960 0.53740 1.00000
  Pu8 Pu 0.00000 0.49779 0.96040 1.00000
  Pu9 Pu 0.00000 0.46260 0.50221 1.00000
  Pu10 Pu 0.00000 0.76332 0.72764 1.00000
  Pu11 Pu 0.00000 0.96431 0.23668 1.00000
  Pu12 Pu 0.00000 0.27236 0.03569 1.00000
  Ir1 Ir 0.00000 0.33333 0.66667 1.00000
  Ir2 Ir 0.00000 0.03166 0.80058 1.00000
  Ir3 Ir 0.00000 0.76892 0.96834 1.00000
  Ir4 Ir 0.00000 0.19942 0.23108 1.00000
  Ir5 Ir 0.50000 0.66201 0.54577 1.00000
  Ir6 Ir 0.50000 0.88376 0.33799 1.00000
  Ir7 Ir 0.50000 0.45423 0.11624 1.00000
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