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Na2Cu(SeO4)2

Alexandria ALEX

Alex-ID: agm019793582 · Space group: P-1 (#2)

Basic Information

Formula
Na2Cu(SeO4)2
Alex-ID
agm019793582
Elements
4
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
199.36
ų
Cell a
4.9538
Å
Cell b
6.0893
Å
Cell c
7.2895
Å
α angle
106.67
°
β angle
86.39
°
γ angle
108.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Cu(SeO4)2
Na
2.00 · 15.4%
Cu
1.00 · 7.7%
Se
2.00 · 15.4%
O
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.4345
eV/atom
Corrected total energy
-72.0938
eV
Raw total energy
-66.4754
eV

Electronic Structure

Indirect band gap
0.8010
eV
Direct band gap
0.9382
eV
DOS at Fermi level
-0.1124
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB2C2D8_202_spg2

Decomposition

Na2Cu(SeO4)2

Computed at

2024-10-31 19:11:53.927288

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: agm019793582).

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 agm019793582
data_agm019793582
_cell_length_a     4.95378
_cell_length_b     6.08934
_cell_length_c     7.28948
_cell_angle_alpha  106.66776
_cell_angle_beta   86.39177
_cell_angle_gamma  108.75538
_cell_volume       199.36062
_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 0.19785 0.27474 0.18942 1.00000
  Na2 Na 0.80215 0.72526 0.81058 1.00000
  Cu1 Cu 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.88136 0.69549 0.28668 1.00000
  Se2 Se 0.11864 0.30451 0.71332 1.00000
  O1 O 0.73014 0.79239 0.49975 1.00000
  O2 O 0.21604 0.70806 0.34537 1.00000
  O3 O 0.71899 0.40583 0.18202 1.00000
  O4 O 0.78396 0.29194 0.65463 1.00000
  O5 O 0.88196 0.87228 0.15106 1.00000
  O6 O 0.11804 0.12772 0.84894 1.00000
  O7 O 0.26986 0.20761 0.50025 1.00000
  O8 O 0.28101 0.59417 0.81798 1.00000
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