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Cs3Pr2O4

Alexandria ALEX

Alex-ID: agm005674653 · Space group: C2/m (#12)

Basic Information

Formula
Cs3Pr2O4
Alex-ID
agm005674653
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
275.65
ų
Cell a
3.6385
Å
Cell b
7.9413
Å
Cell c
11.5512
Å
α angle
121.01
°
β angle
90.00
°
γ angle
103.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Pr2O4
Cs
3.00 · 33.3%
Pr
2.00 · 22.2%
O
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1498
eV/atom
Formation energy
-2.3700
eV/atom
Corrected total energy
-53.3001
eV
Raw total energy
-50.4910
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0157
eV
DOS at Fermi level
1.8223
Total magnetisation
0.4781
μB

Additional Information

Prototype ID

A2B3C4_1227_spg12

Decomposition

CsPrO2 Cs

Computed at

2023-06-30 21:23:26.714124

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: agm005674653).

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 agm005674653
data_agm005674653
_cell_length_a     3.63851
_cell_length_b     7.94134
_cell_length_c     11.55122
_cell_angle_alpha  121.01131
_cell_angle_beta   90.00000
_cell_angle_gamma  103.24331
_cell_volume       275.65327
_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 0.41303 0.82606 0.55517 1.00000
  Cs2 Cs 0.00000 0.00000 0.00000 1.00000
  Cs3 Cs 0.58697 0.17394 0.44483 1.00000
  Pr1 Pr 0.30317 0.60633 0.15782 1.00000
  Pr2 Pr 0.69683 0.39367 0.84218 1.00000
  O1 O 0.67904 0.35809 0.02593 1.00000
  O2 O 0.10002 0.20004 0.70022 1.00000
  O3 O 0.89998 0.79996 0.29978 1.00000
  O4 O 0.32096 0.64191 0.97407 1.00000
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