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CePuInSbO7

Alexandria ALEX

Alex-ID: agm011256830 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
CePuInSbO7
Alex-ID
agm011256830
Elements
5
Sites
22
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
306.72
ų
Cell a
7.5653
Å
Cell b
7.5653
Å
Cell c
7.5653
Å
α angle
120.69
°
β angle
119.04
°
γ angle
90.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePuInSbO7
Ce
2.00 · 9.1%
Pu
2.00 · 9.1%
In
2.00 · 9.1%
Sb
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.1280
eV/atom
Formation energy
-2.7792
eV/atom
Corrected total energy
-184.8735
eV
Raw total energy
-175.0414
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
21.0504
Total magnetisation
11.8857
μB

Additional Information

Prototype ID

ABCDE7_8_spg74

Decomposition

CeO2 In2O3 PuO2 Sb2O3

Computed at

2024-07-31 10:10:19.778030

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: agm011256830).

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 agm011256830
data_agm011256830
_cell_length_a     7.56529
_cell_length_b     7.56529
_cell_length_c     7.56529
_cell_angle_alpha  120.68564
_cell_angle_beta   119.04040
_cell_angle_gamma  90.24331
_cell_volume       306.72110
_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
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.50000 0.00000 0.50000 1.00000
  Pu1 Pu 0.00000 0.50000 0.00000 1.00000
  Pu2 Pu 0.00000 0.00000 0.50000 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  In2 In 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  Sb2 Sb 0.00000 0.50000 0.50000 1.00000
  O1 O 0.12217 0.87217 0.25000 1.00000
  O2 O 0.87783 0.12783 0.75000 1.00000
  O3 O 0.18092 0.43092 0.75000 1.00000
  O4 O 0.60457 0.85457 0.75000 1.00000
  O5 O 0.15130 0.42447 0.32589 1.00000
  O6 O 0.59858 0.82540 0.17411 1.00000
  O7 O 0.15130 0.82540 0.72682 1.00000
  O8 O 0.59858 0.42447 0.77318 1.00000
  O9 O 0.81908 0.56908 0.25000 1.00000
  O10 O 0.39543 0.14543 0.25000 1.00000
  O11 O 0.84870 0.57553 0.67411 1.00000
  O12 O 0.40142 0.17460 0.82589 1.00000
  O13 O 0.84870 0.17460 0.27318 1.00000
  O14 O 0.40142 0.57553 0.22682 1.00000
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