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Rb2CuH4(SeO5)2

Alexandria ALEX

Alex-ID: agm006308486 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Rb2CuH4(SeO5)2
Alex-ID
agm006308486
Elements
5
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
276.34
ų
Cell a
5.8482
Å
Cell b
6.9721
Å
Cell c
8.0405
Å
α angle
104.59
°
β angle
109.23
°
γ angle
105.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2CuH4(SeO5)2
Rb
2.00 · 10.5%
Cu
1.00 · 5.3%
H
4.00 · 21.1%
Se
2.00 · 10.5%
O
10.00 · 52.6%

Energy & Stability

Energy above hull
0.0121
eV/atom
Formation energy
-1.4293
eV/atom
Corrected total energy
-102.7737
eV
Raw total energy
-95.7508
eV

Electronic Structure

Indirect band gap
0.8320
eV
Direct band gap
0.9973
eV
DOS at Fermi level
-0.1004
Total magnetisation
0.9472
μB

Additional Information

Prototype ID

AB2C2D4E10_8_spg2

Decomposition

RbHSeO4 CuO H2O

Computed at

2024-04-22 06:25:07.293945

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: agm006308486).

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 agm006308486
data_agm006308486
_cell_length_a     5.84823
_cell_length_b     6.97213
_cell_length_c     8.04047
_cell_angle_alpha  104.59330
_cell_angle_beta   109.23184
_cell_angle_gamma  105.65060
_cell_volume       276.33934
_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 0.02688 0.56384 0.27365 1.00000
  Rb2 Rb 0.97312 0.43616 0.72635 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  H1 H 0.76539 0.82099 0.63346 1.00000
  H2 H 0.23461 0.17901 0.36654 1.00000
  H3 H 0.56813 0.78831 0.72692 1.00000
  H4 H 0.43187 0.21169 0.27308 1.00000
  Se1 Se 0.37981 0.09945 0.77156 1.00000
  Se2 Se 0.62019 0.90055 0.22844 1.00000
  O1 O 0.69944 0.21354 0.91533 1.00000
  O2 O 0.30056 0.78646 0.08467 1.00000
  O3 O 0.20586 0.16356 0.89601 1.00000
  O4 O 0.79414 0.83644 0.10399 1.00000
  O5 O 0.28932 0.83150 0.67943 1.00000
  O6 O 0.71068 0.16850 0.32057 1.00000
  O7 O 0.31534 0.20500 0.60554 1.00000
  O8 O 0.68466 0.79500 0.39446 1.00000
  O9 O 0.74434 0.78291 0.74059 1.00000
  O10 O 0.25566 0.21709 0.25941 1.00000
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