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CsPrHSe2O9

Alexandria ALEX

Alex-ID: agm006331807 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
CsPrHSe2O9
Alex-ID
agm006331807
Elements
5
Sites
28
Space group
P-1 (#2)
Crystal system
triclinic
Volume
501.68
ų
Cell a
5.9935
Å
Cell b
9.1672
Å
Cell c
10.7642
Å
α angle
118.02
°
β angle
85.26
°
γ angle
105.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsPrHSe2O9
Cs
2.00 · 7.1%
Pr
2.00 · 7.1%
H
2.00 · 7.1%
Se
4.00 · 14.3%
O
18.00 · 64.3%

Energy & Stability

Energy above hull
0.0987
eV/atom
Formation energy
-1.7854
eV/atom
Corrected total energy
-170.9621
eV
Raw total energy
-158.3209
eV

Electronic Structure

Indirect band gap
0.9273
eV
Direct band gap
0.9455
eV
DOS at Fermi level
-0.1572
Total magnetisation
2.3129
μB

Additional Information

Prototype ID

ABCD2E9_2_spg2

Decomposition

PrH3Se2O9 CsPrH2Se2O9 CsPr(SeO4)2 CsO12

Computed at

2024-11-02 04:12:53.817526

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: agm006331807).

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 agm006331807
data_agm006331807
_cell_length_a     5.99347
_cell_length_b     9.16718
_cell_length_c     10.76420
_cell_angle_alpha  118.01581
_cell_angle_beta   85.25594
_cell_angle_gamma  105.80094
_cell_volume       501.67579
_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 0.28041 0.23209 0.04097 1.00000
  Cs2 Cs 0.71959 0.76791 0.95903 1.00000
  Pr1 Pr 0.70635 0.78179 0.40398 1.00000
  Pr2 Pr 0.29365 0.21821 0.59602 1.00000
  H1 H 0.22813 0.59794 0.74664 1.00000
  H2 H 0.77187 0.40206 0.25336 1.00000
  Se1 Se 0.17973 0.81153 0.63746 1.00000
  Se2 Se 0.82027 0.18847 0.36254 1.00000
  Se3 Se 0.80578 0.22066 0.77788 1.00000
  Se4 Se 0.19422 0.77934 0.22212 1.00000
  O1 O 0.26370 0.02420 0.69515 1.00000
  O2 O 0.73630 0.97580 0.30485 1.00000
  O3 O 0.15550 0.77664 0.77680 1.00000
  O4 O 0.84450 0.22336 0.22320 1.00000
  O5 O 0.61735 0.27428 0.46568 1.00000
  O6 O 0.38265 0.72572 0.53432 1.00000
  O7 O 0.07668 0.27704 0.45318 1.00000
  O8 O 0.92332 0.72296 0.54682 1.00000
  O9 O 0.73850 0.12998 0.88135 1.00000
  O10 O 0.26150 0.87002 0.11865 1.00000
  O11 O 0.62862 0.33540 0.78267 1.00000
  O12 O 0.37138 0.66460 0.21733 1.00000
  O13 O 0.83095 0.08107 0.60650 1.00000
  O14 O 0.16905 0.91893 0.39350 1.00000
  O15 O 0.08514 0.34785 0.82715 1.00000
  O16 O 0.91486 0.65215 0.17285 1.00000
  O17 O 0.31822 0.51701 0.74103 1.00000
  O18 O 0.68178 0.48299 0.25897 1.00000
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