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RbPm(GeO3)2

Alexandria ALEX

Alex-ID: agm016896551 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
RbPm(GeO3)2
Alex-ID
agm016896551
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
320.76
ų
Cell a
7.5207
Å
Cell b
7.5207
Å
Cell c
5.8165
Å
α angle
80.97
°
β angle
99.03
°
γ angle
92.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPm(GeO3)2
Rb
2.00 · 10.0%
Pm
2.00 · 10.0%
Ge
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-2.6069
eV/atom
Corrected total energy
-141.5430
eV
Raw total energy
-133.1156
eV

Electronic Structure

Indirect band gap
3.4005
eV
Direct band gap
3.4005
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_559_spg15

Decomposition

Rb2Ge2O5 Rb4Ge9O20 Pm2GeO5

Computed at

2025-01-21 15:34:14

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: agm016896551).

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 agm016896551
data_agm016896551
_cell_length_a     7.52070
_cell_length_b     7.52070
_cell_length_c     5.81647
_cell_angle_alpha  80.96850
_cell_angle_beta   99.03150
_cell_angle_gamma  92.96067
_cell_volume       320.75529
_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 0.17686 0.17686 0.75000 1.00000
  Rb2 Rb 0.82314 0.82314 0.25000 1.00000
  Pm1 Pm 0.61534 0.61534 0.75000 1.00000
  Pm2 Pm 0.38466 0.38466 0.25000 1.00000
  Ge1 Ge 0.86265 0.30464 0.20527 1.00000
  Ge2 Ge 0.30464 0.86265 0.29473 1.00000
  Ge3 Ge 0.13735 0.69536 0.79473 1.00000
  Ge4 Ge 0.69536 0.13735 0.70527 1.00000
  O1 O 0.61569 0.91656 0.76460 1.00000
  O2 O 0.91656 0.61569 0.73540 1.00000
  O3 O 0.38431 0.08344 0.23540 1.00000
  O4 O 0.08344 0.38431 0.26460 1.00000
  O5 O 0.85287 0.17235 0.96769 1.00000
  O6 O 0.17235 0.85287 0.53231 1.00000
  O7 O 0.14713 0.82765 0.03231 1.00000
  O8 O 0.82765 0.14713 0.46769 1.00000
  O9 O 0.54618 0.31845 0.63480 1.00000
  O10 O 0.31845 0.54618 0.86520 1.00000
  O11 O 0.45382 0.68155 0.36520 1.00000
  O12 O 0.68155 0.45382 0.13480 1.00000
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