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Ca2NdPuCu2IrO10

Alexandria ALEX

Alex-ID: agm010341417 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Ca2NdPuCu2IrO10
Alex-ID
agm010341417
Elements
6
Sites
17
Space group
Cm (#8)
Crystal system
monoclinic
Volume
217.33
ų
Cell a
3.8484
Å
Cell b
3.8484
Å
Cell c
14.8765
Å
α angle
83.32
°
β angle
83.32
°
γ angle
89.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2NdPuCu2IrO10
Ca
2.00 · 11.8%
Nd
1.00 · 5.9%
Pu
1.00 · 5.9%
Cu
2.00 · 11.8%
Ir
1.00 · 5.9%
O
10.00 · 58.8%

Energy & Stability

Energy above hull
0.1724
eV/atom
Formation energy
-2.3445
eV/atom
Corrected total energy
-129.7286
eV
Raw total energy
-122.7056
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
11.8438
Total magnetisation
3.1314
μB

Additional Information

Prototype ID

ABCD2E2F10_5_spg107

Decomposition

NdPuO4 CuO Nd6PuO12 Ca3PuO6 Cu IrO2

Computed at

2024-06-05 00:05:24.942433

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: agm010341417).

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 agm010341417
data_agm010341417
_cell_length_a     3.84840
_cell_length_b     3.84840
_cell_length_c     14.87645
_cell_angle_alpha  83.31525
_cell_angle_beta   83.31525
_cell_angle_gamma  89.62058
_cell_volume       217.33162
_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 0.62641 0.62641 0.82350 1.00000
  Ca2 Ca 0.39109 0.39109 0.13115 1.00000
  Nd1 Nd 0.70741 0.70741 0.58861 1.00000
  Pu1 Pu 0.28938 0.28938 0.40692 1.00000
  Cu1 Cu 0.15338 0.15338 0.71396 1.00000
  Cu2 Cu 0.84297 0.84297 0.28411 1.00000
  Ir1 Ir 0.97812 0.97812 0.00111 1.00000
  O1 O 0.02873 0.02873 0.86361 1.00000
  O2 O 0.93643 0.93643 0.14373 1.00000
  O3 O 0.65681 0.15693 0.70292 1.00000
  O4 O 0.15693 0.65681 0.70292 1.00000
  O5 O 0.33164 0.83217 0.31275 1.00000
  O6 O 0.83217 0.33164 0.31275 1.00000
  O7 O 0.75067 0.25055 0.49258 1.00000
  O8 O 0.25055 0.75067 0.49258 1.00000
  O9 O 0.47285 0.96599 0.01341 1.00000
  O10 O 0.96599 0.47285 0.01341 1.00000
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