Na5Cu3(AsO4)4

Alexandria ALEX

Alex-ID: agm005248911 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Na5Cu3(AsO4)4

Alex-ID

agm005248911

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

388.39

Å³

Cell a

6.1318

Cell b

7.7481

Cell c

8.6791

α angle

92.91

β angle

83.57

γ angle

108.56

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na5Cu3(AsO4)4

5.00 · 17.9%

3.00 · 10.7%

4.00 · 14.3%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.2630

eV/atom

Formation energy

-1.4336

eV/atom

Corrected total energy

-157.1441

Raw total energy

-145.9075

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0418

DOS at Fermi level

8.3240

Total magnetisation

2.2029

μB

Additional Information

Prototype ID

A3B4C5D16_17_spg2

Decomposition

NaAsO3 Cu5O6 Na5As3O10 CuO

Computed at

2023-05-12 03:58:40.777093

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: agm005248911).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005248911
data_agm005248911
_cell_length_a     6.13177
_cell_length_b     7.74808
_cell_length_c     8.67906
_cell_angle_alpha  92.90523
_cell_angle_beta   83.56993
_cell_angle_gamma  108.55746
_cell_volume       388.38955
_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
  Na2 Na 0.70013 0.85260 0.73867 1.00000
  Na3 Na 0.29987 0.14740 0.26133 1.00000
  Na4 Na 0.10790 0.67528 0.76048 1.00000
  Na5 Na 0.89210 0.32472 0.23952 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.36024 0.09237 0.61521 1.00000
  Cu3 Cu 0.63976 0.90763 0.38479 1.00000
  As1 As 0.37634 0.33942 0.92532 1.00000
  As2 As 0.62366 0.66058 0.07468 1.00000
  As3 As 0.95522 0.25996 0.59971 1.00000
  As4 As 0.04478 0.74004 0.40029 1.00000
  O1 O 0.66537 0.93640 0.05013 1.00000
  O2 O 0.33463 0.06360 0.94987 1.00000
  O3 O 0.44664 0.33873 0.72903 1.00000
  O4 O 0.55336 0.66127 0.27097 1.00000
  O5 O 0.09977 0.26389 0.02447 1.00000
  O6 O 0.90023 0.73611 0.97553 1.00000
  O7 O 0.59435 0.40657 0.06162 1.00000
  O8 O 0.40565 0.59343 0.93838 1.00000
  O9 O 0.68476 0.13747 0.50668 1.00000
  O10 O 0.31524 0.86253 0.49332 1.00000
  O11 O 0.60236 0.03169 0.17958 1.00000
  O12 O 0.39764 0.96831 0.82042 1.00000
  O13 O 0.03422 0.07746 0.67160 1.00000
  O14 O 0.96578 0.92254 0.32840 1.00000
  O15 O 0.14650 0.32871 0.43244 1.00000
  O16 O 0.85350 0.67129 0.56756 1.00000

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