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CsNaCu2H3(SeO5)2

Alexandria ALEX

Alex-ID: agm006287922 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
CsNaCu2H3(SeO5)2
Alex-ID
agm006287922
Elements
6
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
275.73
ų
Cell a
6.0645
Å
Cell b
6.8198
Å
Cell c
7.9984
Å
α angle
111.46
°
β angle
81.55
°
γ angle
116.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNaCu2H3(SeO5)2
Cs
1.00 · 5.3%
Na
1.00 · 5.3%
Cu
2.00 · 10.5%
H
3.00 · 15.8%
Se
2.00 · 10.5%
O
10.00 · 52.6%

Energy & Stability

Energy above hull
0.0670
eV/atom
Formation energy
-1.3285
eV/atom
Corrected total energy
-102.0202
eV
Raw total energy
-94.9973
eV

Electronic Structure

Indirect band gap
0.1640
eV
Direct band gap
0.1770
eV
DOS at Fermi level
4.2607
Total magnetisation
1.0177
μB

Additional Information

Prototype ID

ABC2D2E3F10_36_spg1

Decomposition

CuH2(SeO3)2 CsHSeO4 CuO Na2SeO4 H2O

Computed at

2024-04-22 06:07:24.702720

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: agm006287922).

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 agm006287922
data_agm006287922
_cell_length_a     6.06453
_cell_length_b     6.81978
_cell_length_c     7.99837
_cell_angle_alpha  111.46161
_cell_angle_beta   81.55340
_cell_angle_gamma  116.39003
_cell_volume       275.73361
_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 0.48879 0.43390 0.47842 1.00000
  Na1 Na 0.82049 0.11413 0.77997 1.00000
  Cu1 Cu 0.46168 0.48909 0.00462 1.00000
  Cu2 Cu 0.32293 0.89949 0.07652 1.00000
  H1 H 0.18183 0.61757 0.22040 1.00000
  H2 H 0.85444 0.58688 0.83233 1.00000
  H3 H 0.91340 0.52467 0.99017 1.00000
  Se1 Se 0.83709 0.01236 0.26222 1.00000
  Se2 Se 0.21586 0.93666 0.69762 1.00000
  O1 O 0.68238 0.09361 0.15980 1.00000
  O2 O 0.68145 0.72313 0.22820 1.00000
  O3 O 0.39892 0.89181 0.80650 1.00000
  O4 O 0.26306 0.22248 0.78612 1.00000
  O5 O 0.19282 0.58483 0.08993 1.00000
  O6 O 0.78613 0.46841 0.89572 1.00000
  O7 O 0.11768 0.07293 0.16355 1.00000
  O8 O 0.91868 0.78626 0.73822 1.00000
  O9 O 0.87700 0.16384 0.48071 1.00000
  O10 O 0.26978 0.86516 0.47998 1.00000
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