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Cs2RbU2(Ge2O7)2

Alexandria ALEX

Alex-ID: agm010756552 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Cs2RbU2(Ge2O7)2
Alex-ID
agm010756552
Elements
5
Sites
23
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
421.37
ų
Cell a
7.4768
Å
Cell b
7.4768
Å
Cell c
7.9914
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2RbU2(Ge2O7)2
Cs
2.00 · 8.7%
Rb
1.00 · 4.3%
U
2.00 · 8.7%
Ge
4.00 · 17.4%
O
14.00 · 60.9%

Energy & Stability

Energy above hull
0.0406
eV/atom
Formation energy
-2.6120
eV/atom
Corrected total energy
-173.2181
eV
Raw total energy
-163.3861
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
7.6291
Total magnetisation
3.0017
μB

Additional Information

Prototype ID

AB2C2D4E14_1_spg65

Decomposition

Cs3U2Ge2O11 Rb4Ge9O20 Cs4U(Ge2O5)4 RbUGe2O7 Ge

Computed at

2025-02-27 17:16:32

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: agm010756552).

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 agm010756552
data_agm010756552
_cell_length_a     7.47676
_cell_length_b     7.47676
_cell_length_c     7.99143
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.40000
_cell_volume       421.37205
_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 0.28257 0.71743 0.50000 1.00000
  Cs2 Cs 0.71743 0.28257 0.50000 1.00000
  Rb1 Rb 0.50000 0.50000 0.00000 1.00000
  U1 U 0.00000 0.50000 0.00000 1.00000
  U2 U 0.50000 0.00000 0.00000 1.00000
  Ge1 Ge 0.20051 0.20051 0.70573 1.00000
  Ge2 Ge 0.79949 0.79949 0.70573 1.00000
  Ge3 Ge 0.20051 0.20051 0.29427 1.00000
  Ge4 Ge 0.79949 0.79949 0.29427 1.00000
  O1 O 0.24687 0.75313 0.00000 1.00000
  O2 O 0.00000 0.00000 0.32563 1.00000
  O3 O 0.00000 0.00000 0.67437 1.00000
  O4 O 0.75313 0.24687 0.00000 1.00000
  O5 O 0.14307 0.38511 0.19894 1.00000
  O6 O 0.85693 0.61489 0.19894 1.00000
  O7 O 0.38511 0.14307 0.80106 1.00000
  O8 O 0.61489 0.85693 0.80106 1.00000
  O9 O 0.85693 0.61489 0.80106 1.00000
  O10 O 0.14307 0.38511 0.80106 1.00000
  O11 O 0.61489 0.85693 0.19894 1.00000
  O12 O 0.38511 0.14307 0.19894 1.00000
  O13 O 0.71330 0.71330 0.50000 1.00000
  O14 O 0.28670 0.28670 0.50000 1.00000
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