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CsPr2AuO5

Alexandria ALEX

Alex-ID: agm005145456 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
CsPr2AuO5
Alex-ID
agm005145456
Elements
4
Sites
18
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
298.34
ų
Cell a
6.0945
Å
Cell b
6.9966
Å
Cell c
6.9966
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsPr2AuO5
Cs
2.00 · 11.1%
Pr
4.00 · 22.2%
Au
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0722
eV/atom
Formation energy
-2.5114
eV/atom
Corrected total energy
-122.1909
eV
Raw total energy
-115.1680
eV

Electronic Structure

Indirect band gap
1.3072
eV
Direct band gap
1.5461
eV
DOS at Fermi level
-0.0010
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2D5_70_spg127

Decomposition

CsAuO2 Pr2O3

Computed at

2023-01-17 10:11:26.617712

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: agm005145456).

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 agm005145456
data_agm005145456
_cell_length_a     6.09451
_cell_length_b     6.99660
_cell_length_c     6.99660
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       298.34154
_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 0.50000 1.00000
  Cs2 Cs 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.50000 0.67891 0.17891 1.00000
  Pr2 Pr 0.50000 0.17891 0.32109 1.00000
  Pr3 Pr 0.50000 0.82109 0.67891 1.00000
  Pr4 Pr 0.50000 0.32109 0.82109 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  Au2 Au 0.00000 0.50000 0.00000 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
  O2 O 0.50000 0.00000 0.00000 1.00000
  O3 O 0.25983 0.12970 0.62970 1.00000
  O4 O 0.25983 0.87030 0.37030 1.00000
  O5 O 0.25983 0.37030 0.12970 1.00000
  O6 O 0.25983 0.62970 0.87030 1.00000
  O7 O 0.74017 0.12970 0.62970 1.00000
  O8 O 0.74017 0.62970 0.87030 1.00000
  O9 O 0.74017 0.87030 0.37030 1.00000
  O10 O 0.74017 0.37030 0.12970 1.00000
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