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NaCu2H2(SeO5)2

Alexandria ALEX

Alex-ID: agm005290453 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
NaCu2H2(SeO5)2
Alex-ID
agm005290453
Elements
5
Sites
17
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
205.05
ų
Cell a
5.7823
Å
Cell b
5.7823
Å
Cell c
7.9512
Å
α angle
62.90
°
β angle
62.90
°
γ angle
67.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCu2H2(SeO5)2
Na
1.00 · 5.9%
Cu
2.00 · 11.8%
H
2.00 · 11.8%
Se
2.00 · 11.8%
O
10.00 · 58.8%

Energy & Stability

Energy above hull
0.0188
eV/atom
Formation energy
-1.2025
eV/atom
Corrected total energy
-93.1248
eV
Raw total energy
-86.1019
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
3.2552
Total magnetisation
1.0341
μB

Additional Information

Prototype ID

AB2C2D2E10_8_spg12

Decomposition

CuH2SeO5 Na2Cu(SeO4)2 Cu5O6 CuO5

Computed at

2022-12-12 11:20:54.509811

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: agm005290453).

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 agm005290453
data_agm005290453
_cell_length_a     5.78229
_cell_length_b     5.78229
_cell_length_c     7.95122
_cell_angle_alpha  62.89928
_cell_angle_beta   62.89928
_cell_angle_gamma  67.07646
_cell_volume       205.04696
_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
  Na1 Na 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.00000 0.50000 0.00000 1.00000
  Cu2 Cu 0.50000 0.00000 0.00000 1.00000
  H1 H 0.71674 0.71674 0.80270 1.00000
  H2 H 0.28326 0.28326 0.19730 1.00000
  Se1 Se 0.08597 0.08597 0.69215 1.00000
  Se2 Se 0.91403 0.91403 0.30785 1.00000
  O1 O 0.18265 0.18265 0.81341 1.00000
  O2 O 0.81735 0.81735 0.18659 1.00000
  O3 O 0.22608 0.22608 0.44910 1.00000
  O4 O 0.77392 0.77392 0.55090 1.00000
  O5 O 0.74631 0.18286 0.74899 1.00000
  O6 O 0.18286 0.74631 0.74899 1.00000
  O7 O 0.25369 0.81714 0.25101 1.00000
  O8 O 0.81714 0.25369 0.25101 1.00000
  O9 O 0.67515 0.67515 0.94834 1.00000
  O10 O 0.32485 0.32485 0.05166 1.00000
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