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NaCu2AsO4

Alexandria ALEX

Alex-ID: agm004773589 · Space group: Fmm2 (#42)

Alexandria Database API

Basic Information

Formula
NaCu2AsO4
Alex-ID
agm004773589
Elements
4
Sites
8
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
103.76
ų
Cell a
5.1315
Å
Cell b
5.1315
Å
Cell c
5.3389
Å
α angle
118.26
°
β angle
118.26
°
γ angle
90.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCu2AsO4
Na
1.00 · 12.5%
Cu
2.00 · 25.0%
As
1.00 · 12.5%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1005
eV/atom
Formation energy
-1.3185
eV/atom
Corrected total energy
-44.6693
eV
Raw total energy
-41.8602
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1805
eV
DOS at Fermi level
4.0872
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_34_spg82

Decomposition

Na5As3O10 CuO As2O3 Cu

Computed at

2022-07-18 23:27:20.212062

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: agm004773589).

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 agm004773589
data_agm004773589
_cell_length_a     5.13150
_cell_length_b     5.13150
_cell_length_c     5.33890
_cell_angle_alpha  118.26272
_cell_angle_beta   118.26272
_cell_angle_gamma  90.84196
_cell_volume       103.76340
_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 0.00626 0.00626 0.01252 1.00000
  Cu1 Cu 0.76567 0.26567 0.53134 1.00000
  Cu2 Cu 0.26567 0.76567 0.53134 1.00000
  As1 As 0.49511 0.49511 0.99022 1.00000
  O1 O 0.56179 0.56179 0.72656 1.00000
  O2 O 0.42450 0.81653 0.24102 1.00000
  O3 O 0.81653 0.42450 0.24102 1.00000
  O4 O 0.16477 0.16477 0.72656 1.00000
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