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CsBa2PaO5

Alexandria ALEX

Alex-ID: agm005178012 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
CsBa2PaO5
Alex-ID
agm005178012
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
190.72
ų
Cell a
4.5027
Å
Cell b
6.7932
Å
Cell c
7.4487
Å
α angle
117.13
°
β angle
107.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsBa2PaO5
Cs
1.00 · 11.1%
Ba
2.00 · 22.2%
Pa
1.00 · 11.1%
O
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.2884
eV/atom
Corrected total energy
-68.5875
eV
Raw total energy
-65.0761
eV

Electronic Structure

Indirect band gap
3.0353
eV
Direct band gap
3.2071
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_40_spg71

Decomposition

CsBa2PaO5

Computed at

2023-01-17 10:03:08.363145

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: agm005178012).

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 agm005178012
data_agm005178012
_cell_length_a     4.50270
_cell_length_b     6.79320
_cell_length_c     7.44865
_cell_angle_alpha  117.12944
_cell_angle_beta   107.59274
_cell_angle_gamma  90.00000
_cell_volume       190.71864
_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 0.00000 0.50000 0.00000 1.00000
  Ba1 Ba 0.22622 0.22622 0.45245 1.00000
  Ba2 Ba 0.77378 0.77378 0.54755 1.00000
  Pa1 Pa 0.50000 0.00000 0.00000 1.00000
  O1 O 0.63156 0.91968 0.26311 1.00000
  O2 O 0.36844 0.08032 0.73689 1.00000
  O3 O 0.36844 0.65657 0.73689 1.00000
  O4 O 0.63156 0.34343 0.26311 1.00000
  O5 O 0.00000 0.00000 0.00000 1.00000
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