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NaVCo(P2O7)2

Alexandria ALEX

Alex-ID: agm011035705 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
NaVCo(P2O7)2
Alex-ID
agm011035705
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
269.42
ų
Cell a
4.8679
Å
Cell b
7.1309
Å
Cell c
8.0924
Å
α angle
89.99
°
β angle
91.24
°
γ angle
106.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaVCo(P2O7)2
Na
1.00 · 4.8%
V
1.00 · 4.8%
Co
1.00 · 4.8%
P
4.00 · 19.0%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0259
eV/atom
Formation energy
-2.4840
eV/atom
Corrected total energy
-160.7803
eV
Raw total energy
-147.3922
eV

Electronic Structure

Indirect band gap
1.1693
eV
Direct band gap
1.1717
eV
DOS at Fermi level
-0.0064
Total magnetisation
4.9312
μB

Additional Information

Prototype ID

ABCD4E14_1_spg1

Decomposition

NaCo(PO3)3 VPO5

Computed at

2024-04-08 17:47:38

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: agm011035705).

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 agm011035705
data_agm011035705
_cell_length_a     4.86793
_cell_length_b     7.13093
_cell_length_c     8.09238
_cell_angle_alpha  89.99198
_cell_angle_beta   91.24209
_cell_angle_gamma  106.39182
_cell_volume       269.42365
_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 0.23178 0.74604 0.57556 1.00000
  V1 V 0.80396 0.27102 0.49631 1.00000
  Co1 Co 0.24491 0.73457 0.99997 1.00000
  P1 P 0.64350 0.50925 0.80932 1.00000
  P2 P 0.78986 0.88923 0.23529 1.00000
  P3 P 0.26636 0.12281 0.73667 1.00000
  P4 P 0.40897 0.50056 0.30227 1.00000
  O1 O 0.00694 0.18969 0.67462 1.00000
  O2 O 0.85421 0.07167 0.34576 1.00000
  O3 O 0.88020 0.56232 0.94076 1.00000
  O4 O 0.76643 0.49366 0.63601 1.00000
  O5 O 0.60169 0.36307 0.32655 1.00000
  O6 O 0.44603 0.09928 0.58510 1.00000
  O7 O 0.45894 0.28842 0.85578 1.00000
  O8 O 0.59582 0.71946 0.35831 1.00000
  O9 O 0.60110 0.90162 0.08362 1.00000
  O10 O 0.44602 0.64102 0.80344 1.00000
  O11 O 0.31446 0.50627 0.12480 1.00000
  O12 O 0.17116 0.45685 0.43005 1.00000
  O13 O 0.17251 0.93446 0.83072 1.00000
  O14 O 0.05897 0.83221 0.19918 1.00000
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