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RbPr2GeO5

Alexandria ALEX

Alex-ID: agm005144560 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
RbPr2GeO5
Alex-ID
agm005144560
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
287.78
ų
Cell a
6.9751
Å
Cell b
6.9751
Å
Cell c
7.7016
Å
α angle
116.93
°
β angle
116.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPr2GeO5
Rb
2.00 · 11.1%
Pr
4.00 · 22.2%
Ge
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2870
eV/atom
Formation energy
-2.7077
eV/atom
Corrected total energy
-128.6269
eV
Raw total energy
-121.6040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0557
eV
DOS at Fermi level
5.0078
Total magnetisation
1.6167
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

Pr2GeO5 Rb3PrGe2O7 Pr2O3 Ge

Computed at

2023-01-17 11:47:34.328592

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: agm005144560).

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 agm005144560
data_agm005144560
_cell_length_a     6.97508
_cell_length_b     6.97508
_cell_length_c     7.70160
_cell_angle_alpha  116.92562
_cell_angle_beta   116.92562
_cell_angle_gamma  90.00000
_cell_volume       287.78138
_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
  Rb1 Rb 0.25000 0.25000 0.50000 1.00000
  Rb2 Rb 0.75000 0.75000 0.50000 1.00000
  Pr1 Pr 0.17908 0.32092 0.00000 1.00000
  Pr2 Pr 0.67908 0.17908 1.00000 1.00000
  Pr3 Pr 0.32092 0.82092 0.00000 1.00000
  Pr4 Pr 0.82092 0.67908 0.00000 1.00000
  Ge1 Ge 0.25000 0.75000 0.50000 1.00000
  Ge2 Ge 0.75000 0.25000 0.50000 1.00000
  O1 O 0.99377 0.49377 0.25601 1.00000
  O2 O 0.73776 0.23776 0.74399 1.00000
  O3 O 0.00623 0.50623 0.74399 1.00000
  O4 O 0.23776 0.00623 0.74399 1.00000
  O5 O 0.50623 0.73776 0.74399 1.00000
  O6 O 0.76224 0.99377 0.25601 1.00000
  O7 O 0.49377 0.26224 0.25601 1.00000
  O8 O 0.26224 0.76224 0.25601 1.00000
  O9 O 0.50000 0.50000 0.00000 1.00000
  O10 O 0.00000 0.00000 0.00000 1.00000
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