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Na2VCoAs2(O4F)2

Alexandria ALEX

Alex-ID: agm010306936 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Na2VCoAs2(O4F)2
Alex-ID
agm010306936
Elements
6
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
205.35
ų
Cell a
5.5022
Å
Cell b
5.6767
Å
Cell c
7.6276
Å
α angle
74.26
°
β angle
73.89
°
γ angle
105.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2VCoAs2(O4F)2
Na
2.00 · 12.5%
V
1.00 · 6.3%
Co
1.00 · 6.3%
As
2.00 · 12.5%
O
8.00 · 50.0%
F
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
-2.1356
eV/atom
Corrected total energy
-104.8552
eV
Raw total energy
-95.6809
eV

Electronic Structure

Indirect band gap
1.1241
eV
Direct band gap
1.1241
eV
DOS at Fermi level
-0.0057
Total magnetisation
4.0113
μB

Additional Information

Prototype ID

ABC2D2E2F8_1_spg2

Decomposition

NaCoAsO4 Co3(AsO4)2 NaVAsO5 Co(AsO3)2 Na3VOF5

Computed at

2024-07-31 22:29:37.752374

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: agm010306936).

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 agm010306936
data_agm010306936
_cell_length_a     5.50218
_cell_length_b     5.67672
_cell_length_c     7.62758
_cell_angle_alpha  74.25777
_cell_angle_beta   73.88814
_cell_angle_gamma  105.04430
_cell_volume       205.34732
_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 0.95285 0.61379 0.71837 1.00000
  Na2 Na 0.04715 0.38621 0.28163 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  As1 As 0.57986 0.96010 0.73598 1.00000
  As2 As 0.42014 0.03990 0.26402 1.00000
  O1 O 0.73959 0.86381 0.89943 1.00000
  O2 O 0.26041 0.13619 0.10057 1.00000
  O3 O 0.70883 0.29331 0.62461 1.00000
  O4 O 0.29117 0.70669 0.37539 1.00000
  O5 O 0.66559 0.81313 0.57394 1.00000
  O6 O 0.33441 0.18687 0.42606 1.00000
  O7 O 0.76603 0.17253 0.12405 1.00000
  O8 O 0.23397 0.82747 0.87595 1.00000
  F1 F 0.83324 0.67855 0.22757 1.00000
  F2 F 0.16676 0.32145 0.77243 1.00000
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