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Cs2PuAs2O9

Alexandria ALEX

Alex-ID: agm019897883 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Cs2PuAs2O9
Alex-ID
agm019897883
Elements
4
Sites
56
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
1,125.99
ų
Cell a
6.3978
Å
Cell b
13.1218
Å
Cell c
13.4124
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2PuAs2O9
Cs
8.00 · 14.3%
Pu
4.00 · 7.1%
As
8.00 · 14.3%
O
36.00 · 64.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.3240
eV/atom
Corrected total energy
-410.0135
eV
Raw total energy
-384.7311
eV

Electronic Structure

Indirect band gap
0.2501
eV
Direct band gap
0.2501
eV
DOS at Fermi level
8.2309
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB2C2D9_22_spg59

Decomposition

Cs2PuAs2O9

Computed at

2024-09-21 16:43:20.538878

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: agm019897883).

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 agm019897883
data_agm019897883
_cell_length_a     6.39785
_cell_length_b     13.12177
_cell_length_c     13.41241
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1125.98651
_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
  Cs1 Cs 0.01778 0.00000 0.82445 1.00000
  Cs2 Cs 0.01778 0.00000 0.17555 1.00000
  Cs3 Cs 0.98222 0.50000 0.32445 1.00000
  Cs4 Cs 0.98222 0.50000 0.67555 1.00000
  Cs5 Cs 0.98995 0.82419 0.50000 1.00000
  Cs6 Cs 0.01005 0.32419 0.00000 1.00000
  Cs7 Cs 0.01005 0.67581 0.00000 1.00000
  Cs8 Cs 0.98995 0.17581 0.50000 1.00000
  Pu1 Pu 0.50000 0.75000 0.75000 1.00000
  Pu2 Pu 0.50000 0.75000 0.25000 1.00000
  Pu3 Pu 0.50000 0.25000 0.25000 1.00000
  Pu4 Pu 0.50000 0.25000 0.75000 1.00000
  As1 As 0.48707 0.62550 0.50000 1.00000
  As2 As 0.51293 0.12550 0.00000 1.00000
  As3 As 0.51293 0.87450 0.00000 1.00000
  As4 As 0.48707 0.37450 0.50000 1.00000
  As5 As 0.50309 0.00000 0.62231 1.00000
  As6 As 0.50309 0.00000 0.37769 1.00000
  As7 As 0.49691 0.50000 0.12231 1.00000
  As8 As 0.49691 0.50000 0.87769 1.00000
  O1 O 0.22661 0.62081 0.50000 1.00000
  O2 O 0.77339 0.12081 0.00000 1.00000
  O3 O 0.77339 0.87919 0.00000 1.00000
  O4 O 0.22661 0.37919 0.50000 1.00000
  O5 O 0.38217 0.89428 0.67320 1.00000
  O6 O 0.38217 0.89428 0.32680 1.00000
  O7 O 0.61783 0.39428 0.17320 1.00000
  O8 O 0.61783 0.60572 0.82680 1.00000
  O9 O 0.38217 0.10572 0.32680 1.00000
  O10 O 0.38217 0.10572 0.67320 1.00000
  O11 O 0.61783 0.60572 0.17320 1.00000
  O12 O 0.61783 0.39428 0.82680 1.00000
  O13 O 0.76368 0.00000 0.61853 1.00000
  O14 O 0.76368 0.00000 0.38147 1.00000
  O15 O 0.23632 0.50000 0.11853 1.00000
  O16 O 0.23632 0.50000 0.88147 1.00000
  O17 O 0.60778 0.50000 0.50000 1.00000
  O18 O 0.39222 0.00000 0.00000 1.00000
  O19 O 0.60753 0.68089 0.60193 1.00000
  O20 O 0.60753 0.68089 0.39807 1.00000
  O21 O 0.39247 0.18089 0.10193 1.00000
  O22 O 0.39247 0.81911 0.89807 1.00000
  O23 O 0.60753 0.31911 0.39807 1.00000
  O24 O 0.60753 0.31911 0.60193 1.00000
  O25 O 0.39247 0.81911 0.10193 1.00000
  O26 O 0.39247 0.18089 0.89807 1.00000
  O27 O 0.38276 0.00000 0.50000 1.00000
  O28 O 0.61724 0.50000 0.00000 1.00000
  O29 O 0.24409 0.69653 0.73512 1.00000
  O30 O 0.24409 0.69653 0.26488 1.00000
  O31 O 0.75591 0.19653 0.23512 1.00000
  O32 O 0.75591 0.80347 0.76488 1.00000
  O33 O 0.24409 0.30347 0.26488 1.00000
  O34 O 0.24409 0.30347 0.73512 1.00000
  O35 O 0.75591 0.80347 0.23512 1.00000
  O36 O 0.75591 0.19653 0.76488 1.00000
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