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Na4Fe3Co(AsO4)4

Alexandria ALEX

Alex-ID: agm010992131 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
Na4Fe3Co(AsO4)4
Alex-ID
agm010992131
Elements
5
Sites
28
Space group
Pm (#6)
Crystal system
monoclinic
Volume
359.22
ų
Cell a
6.3676
Å
Cell b
5.2129
Å
Cell c
10.8220
Å
α angle
89.84
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Fe3Co(AsO4)4
Na
4.00 · 14.3%
Fe
3.00 · 10.7%
Co
1.00 · 3.6%
As
4.00 · 14.3%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
-1.8855
eV/atom
Corrected total energy
-188.5107
eV
Raw total energy
-167.2010
eV

Electronic Structure

Indirect band gap
1.9975
eV
Direct band gap
2.0858
eV
DOS at Fermi level
0.0000
Total magnetisation
15.0001
μB

Additional Information

Prototype ID

AB3C4D4E16_0_spg6

Decomposition

NaFeAsO4 NaCoAsO4

Computed at

2024-07-25 01:39:24.858587

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: agm010992131).

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 agm010992131
data_agm010992131
_cell_length_a     6.36764
_cell_length_b     5.21286
_cell_length_c     10.82204
_cell_angle_alpha  89.83958
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       359.22117
_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 0.24994 0.99944 0.00164 1.00000
  Na2 Na 0.75006 0.99944 0.00164 1.00000
  Na3 Na 0.74958 0.50083 0.49848 1.00000
  Na4 Na 0.25042 0.50083 0.49848 1.00000
  Fe1 Fe 0.00000 0.98378 0.71638 1.00000
  Fe2 Fe 0.00000 0.51466 0.21837 1.00000
  Fe3 Fe 0.50000 0.48318 0.78268 1.00000
  Co1 Co 0.50000 0.00992 0.28283 1.00000
  As1 As 0.50000 0.94654 0.60387 1.00000
  As2 As 0.50000 0.55244 0.10791 1.00000
  As3 As 0.00000 0.44509 0.89486 1.00000
  As4 As 0.00000 0.05639 0.39290 1.00000
  O1 O 0.50000 0.83301 0.45374 1.00000
  O2 O 0.29022 0.79717 0.67780 1.00000
  O3 O 0.70978 0.79717 0.67780 1.00000
  O4 O 0.00000 0.72853 0.38876 1.00000
  O5 O 0.00000 0.77282 0.88998 1.00000
  O6 O 0.29076 0.70356 0.18177 1.00000
  O7 O 0.70924 0.70356 0.18177 1.00000
  O8 O 0.50000 0.66769 0.95835 1.00000
  O9 O 0.00000 0.32959 0.04477 1.00000
  O10 O 0.78993 0.29670 0.82106 1.00000
  O11 O 0.21007 0.29670 0.82106 1.00000
  O12 O 0.50000 0.22464 0.11498 1.00000
  O13 O 0.50000 0.27385 0.60910 1.00000
  O14 O 0.78946 0.20491 0.31843 1.00000
  O15 O 0.21054 0.20491 0.31843 1.00000
  O16 O 0.00000 0.17267 0.54211 1.00000
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