Rb4Y(Ge2O5)4

Alexandria ALEX

Alex-ID: agm008986499 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Rb4Y(Ge2O5)4

Alex-ID

agm008986499

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

1,163.66

Å³

Cell a

12.4649

Cell b

7.5766

Cell c

14.4683

α angle

58.39

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb4Y(Ge2O5)4

8.00 · 12.1%

2.00 · 3.0%

16.00 · 24.2%

40.00 · 60.6%

Energy & Stability

Energy above hull

0.0208

eV/atom

Formation energy

-2.2683

eV/atom

Corrected total energy

-442.5779

Raw total energy

-414.4863

Electronic Structure

Indirect band gap

0.4846

Direct band gap

0.4846

DOS at Fermi level

-1.2862

Total magnetisation

2.0664

μB

Additional Information

Prototype ID

AB4C8D20_0_spg14

Decomposition

Rb3Y(GeO3)3 Rb4Ge9O20 RbO4 Y2Ge2O7

Computed at

2024-11-11 16:02:01.141920

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: agm008986499).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm008986499
data_agm008986499
_cell_length_a     12.46494
_cell_length_b     7.57665
_cell_length_c     14.46835
_cell_angle_alpha  58.38701
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1163.65915
_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 0.40379 0.19658 0.30774 1.00000
  Rb2 Rb 0.09621 0.19658 0.80774 1.00000
  Rb3 Rb 0.59621 0.80342 0.69226 1.00000
  Rb4 Rb 0.90379 0.80342 0.19226 1.00000
  Rb5 Rb 0.45160 0.19583 0.81971 1.00000
  Rb6 Rb 0.04840 0.19583 0.31971 1.00000
  Rb7 Rb 0.54840 0.80417 0.18029 1.00000
  Rb8 Rb 0.95160 0.80417 0.68029 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.00000 0.50000 0.50000 1.00000
  Ge1 Ge 0.12249 0.55452 0.98853 1.00000
  Ge2 Ge 0.37751 0.55452 0.48853 1.00000
  Ge3 Ge 0.87751 0.44548 0.01147 1.00000
  Ge4 Ge 0.62249 0.44548 0.51147 1.00000
  Ge5 Ge 0.73583 0.84960 0.92891 1.00000
  Ge6 Ge 0.76417 0.84960 0.42891 1.00000
  Ge7 Ge 0.26417 0.15040 0.07109 1.00000
  Ge8 Ge 0.23583 0.15040 0.57109 1.00000
  Ge9 Ge 0.27833 0.72296 0.09177 1.00000
  Ge10 Ge 0.22167 0.72296 0.59177 1.00000
  Ge11 Ge 0.72167 0.27704 0.90823 1.00000
  Ge12 Ge 0.77833 0.27704 0.40823 1.00000
  Ge13 Ge 0.28682 0.75727 0.79567 1.00000
  Ge14 Ge 0.21318 0.75727 0.29567 1.00000
  Ge15 Ge 0.71318 0.24273 0.20433 1.00000
  Ge16 Ge 0.78682 0.24273 0.70433 1.00000
  O1 O 0.19969 0.78216 0.88658 1.00000
  O2 O 0.30031 0.78216 0.38658 1.00000
  O3 O 0.80031 0.21784 0.11342 1.00000
  O4 O 0.69969 0.21784 0.61342 1.00000
  O5 O 0.81000 0.63283 0.02954 1.00000
  O6 O 0.69000 0.63283 0.52954 1.00000
  O7 O 0.19000 0.36717 0.97046 1.00000
  O8 O 0.31000 0.36717 0.47046 1.00000
  O9 O 0.16130 0.57269 0.10356 1.00000
  O10 O 0.33870 0.57269 0.60356 1.00000
  O11 O 0.83870 0.42731 0.89644 1.00000
  O12 O 0.66130 0.42731 0.39644 1.00000
  O13 O 0.99507 0.64765 0.92075 1.00000
  O14 O 0.50493 0.64765 0.42075 1.00000
  O15 O 0.00493 0.35235 0.07925 1.00000
  O16 O 0.49507 0.35235 0.57925 1.00000
  O17 O 0.31232 0.02901 0.69495 1.00000
  O18 O 0.18768 0.02901 0.19495 1.00000
  O19 O 0.68768 0.97099 0.30505 1.00000
  O20 O 0.81232 0.97099 0.80505 1.00000
  O21 O 0.74862 0.00402 0.99042 1.00000
  O22 O 0.75138 0.00402 0.49042 1.00000
  O23 O 0.25138 0.99598 0.00958 1.00000
  O24 O 0.24862 0.99598 0.50958 1.00000
  O25 O 0.60515 0.79804 0.91132 1.00000
  O26 O 0.89485 0.79804 0.41132 1.00000
  O27 O 0.39485 0.20196 0.08868 1.00000
  O28 O 0.10515 0.20196 0.58868 1.00000
  O29 O 0.20254 0.66558 0.72828 1.00000
  O30 O 0.29746 0.66558 0.22828 1.00000
  O31 O 0.79746 0.33442 0.27172 1.00000
  O32 O 0.70254 0.33442 0.77172 1.00000
  O33 O 0.39883 0.65794 0.06136 1.00000
  O34 O 0.10117 0.65794 0.56136 1.00000
  O35 O 0.60117 0.34206 0.93864 1.00000
  O36 O 0.89883 0.34206 0.43864 1.00000
  O37 O 0.40780 0.63321 0.84111 1.00000
  O38 O 0.09220 0.63321 0.34111 1.00000
  O39 O 0.59220 0.36679 0.15889 1.00000
  O40 O 0.90780 0.36679 0.65889 1.00000

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