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Na2Cu(SeO5)2

Alexandria ALEX

Alex-ID: agm005282832 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Na2Cu(SeO5)2
Alex-ID
agm005282832
Elements
4
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
223.50
ų
Cell a
5.2760
Å
Cell b
6.9011
Å
Cell c
7.3085
Å
α angle
100.10
°
β angle
101.21
°
γ angle
116.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Cu(SeO5)2
Na
2.00 · 13.3%
Cu
1.00 · 6.7%
Se
2.00 · 13.3%
O
10.00 · 66.7%

Energy & Stability

Energy above hull
0.2152
eV/atom
Formation energy
-1.0874
eV/atom
Corrected total energy
-79.6718
eV
Raw total energy
-72.6489
eV

Electronic Structure

Indirect band gap
0.4528
eV
Direct band gap
0.4572
eV
DOS at Fermi level
-0.1186
Total magnetisation
3.0991
μB

Additional Information

Prototype ID

AB2C2D10_88_spg2

Decomposition

Na2Cu(SeO4)2 Na2Se2O7 CuO5

Computed at

2023-05-07 01:20:15.522055

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: agm005282832).

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 agm005282832
data_agm005282832
_cell_length_a     5.27598
_cell_length_b     6.90114
_cell_length_c     7.30847
_cell_angle_alpha  100.10394
_cell_angle_beta   101.21173
_cell_angle_gamma  116.26354
_cell_volume       223.49901
_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 0.91596 0.23898 0.79409 1.00000
  Na2 Na 0.08404 0.76102 0.20591 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.82263 0.17246 0.26745 1.00000
  Se2 Se 0.17737 0.82754 0.73255 1.00000
  O1 O 0.89419 0.69500 0.50879 1.00000
  O2 O 0.10581 0.30500 0.49121 1.00000
  O3 O 0.90970 0.35803 0.13456 1.00000
  O4 O 0.09030 0.64197 0.86544 1.00000
  O5 O 0.79565 0.93490 0.15180 1.00000
  O6 O 0.20435 0.06510 0.84820 1.00000
  O7 O 0.52597 0.13700 0.33357 1.00000
  O8 O 0.47403 0.86300 0.66643 1.00000
  O9 O 0.60779 0.45458 0.72625 1.00000
  O10 O 0.39221 0.54542 0.27375 1.00000
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