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CePuSbO2

Alexandria ALEX

Alex-ID: agm058505812 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
CePuSbO2
Alex-ID
agm058505812
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
199.83
ų
Cell a
6.9911
Å
Cell b
6.9911
Å
Cell c
5.5763
Å
α angle
90.00
°
β angle
90.00
°
γ angle
132.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePuSbO2
Ce
2.00 · 20.0%
Pu
2.00 · 20.0%
Sb
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
-2.7535
eV/atom
Corrected total energy
-96.1445
eV
Raw total energy
-93.3353
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
23.6272
Total magnetisation
10.4915
μB

Additional Information

Prototype ID

ABCD2_98_spg11

Decomposition

Ce2SbO2 Pu2SbO2

Computed at

2025-01-28 14:04:13

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: agm058505812).

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 agm058505812
data_agm058505812
_cell_length_a     6.99108
_cell_length_b     6.99108
_cell_length_c     5.57631
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  132.84420
_cell_volume       199.83044
_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 0.90438 0.09562 0.25000 1.00000
  Ce2 Ce 0.09562 0.90438 0.75000 1.00000
  Pu1 Pu 0.59205 0.40795 0.25000 1.00000
  Pu2 Pu 0.40795 0.59205 0.75000 1.00000
  Sb1 Sb 0.74969 0.25031 0.75000 1.00000
  Sb2 Sb 0.25031 0.74969 0.25000 1.00000
  O1 O 0.75135 0.75135 0.50000 1.00000
  O2 O 0.24865 0.24865 0.00000 1.00000
  O3 O 0.24865 0.24865 0.50000 1.00000
  O4 O 0.75135 0.75135 0.00000 1.00000
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