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CaPuIr

Alexandria ALEX

Alex-ID: agm005642074 · Space group: P-62m (#189)

Basic Information

Formula
CaPuIr
Alex-ID
agm005642074
Elements
3
Sites
18
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
431.19
ų
Cell a
7.2671
Å
Cell b
8.6633
Å
Cell c
8.6633
Å
α angle
65.89
°
β angle
65.20
°
γ angle
65.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPuIr
Ca
6.00 · 33.3%
Pu
6.00 · 33.3%
Ir
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0212
eV/atom
Formation energy
-0.3654
eV/atom
Corrected total energy
-157.7473
eV
Raw total energy
-157.7473
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
33.8187
Total magnetisation
32.4927
μB

Additional Information

Prototype ID

ABC_7266_spg189

Decomposition

PuIr Pu5Ir3 Ca3Ir

Computed at

2023-06-17 03:05:54.765668

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: agm005642074).

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 agm005642074
data_agm005642074
_cell_length_a     7.26711
_cell_length_b     8.66326
_cell_length_c     8.66326
_cell_angle_alpha  65.88780
_cell_angle_beta   65.20197
_cell_angle_gamma  65.20196
_cell_volume       431.18912
_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
  Ca1 Ca 0.17544 0.03882 0.53882 1.00000
  Ca2 Ca 0.75307 0.96118 0.46118 1.00000
  Ca3 Ca 0.33100 0.75008 0.25008 1.00000
  Ca4 Ca 0.33117 0.24992 0.74992 1.00000
  Ca5 Ca 0.75333 0.46106 0.96106 1.00000
  Ca6 Ca 0.17545 0.53894 0.03894 1.00000
  Pu1 Pu 0.00420 0.00000 0.00000 1.00000
  Pu2 Pu 0.00420 0.50000 0.50000 1.00000
  Pu3 Pu 0.75346 0.37460 0.37441 1.00000
  Pu4 Pu 0.50247 0.62540 0.62559 1.00000
  Pu5 Pu 0.50247 0.12559 0.12540 1.00000
  Pu6 Pu 0.75346 0.87441 0.87460 1.00000
  Ir1 Ir 0.75345 0.24991 0.74991 1.00000
  Ir2 Ir 0.75328 0.75009 0.25009 1.00000
  Ir3 Ir 0.08674 0.16662 0.16648 1.00000
  Ir4 Ir 0.41983 0.83338 0.83352 1.00000
  Ir5 Ir 0.41983 0.33353 0.33338 1.00000
  Ir6 Ir 0.08674 0.66648 0.66662 1.00000
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