Na5(VSe3)2

Alexandria ALEX

Alex-ID: agm005654912 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Na5(VSe3)2

Alex-ID

agm005654912

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

692.06

Å³

Cell a

7.1459

Cell b

7.1459

Cell c

15.5899

α angle

79.38

β angle

79.38

γ angle

62.92

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na5(VSe3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.0055

eV/atom

Formation energy

-0.9314

eV/atom

Corrected total energy

-115.7689

Raw total energy

-115.7689

Electronic Structure

Indirect band gap

0.1646

Direct band gap

0.1688

DOS at Fermi level

4.4486

Total magnetisation

2.0114

μB

Additional Information

Prototype ID

A2B5C6_4_spg15

Decomposition

Na9(VSe2)14 Na3VSe4 Na2Se

Computed at

2023-06-20 04:53:25.305450

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: agm005654912).

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 agm005654912
data_agm005654912
_cell_length_a     7.14585
_cell_length_b     7.14585
_cell_length_c     15.58995
_cell_angle_alpha  79.38091
_cell_angle_beta   79.38091
_cell_angle_gamma  62.91892
_cell_volume       692.05646
_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 0.68528 0.21126 0.00128 1.00000
  Na2 Na 0.78874 0.31472 0.49872 1.00000
  Na3 Na 0.31472 0.78874 0.99872 1.00000
  Na4 Na 0.21126 0.68528 0.50128 1.00000
  Na5 Na 0.70701 0.96862 0.73759 1.00000
  Na6 Na 0.03138 0.29299 0.76241 1.00000
  Na7 Na 0.29299 0.03138 0.26241 1.00000
  Na8 Na 0.96862 0.70701 0.23759 1.00000
  Na9 Na 0.33475 0.66525 0.75000 1.00000
  Na10 Na 0.66525 0.33475 0.25000 1.00000
  V1 V 0.36224 0.09442 0.56862 1.00000
  V2 V 0.90558 0.63776 0.93138 1.00000
  V3 V 0.63776 0.90558 0.43138 1.00000
  V4 V 0.09442 0.36224 0.06862 1.00000
  Se1 Se 0.07099 0.02533 0.62614 1.00000
  Se2 Se 0.97467 0.92901 0.87386 1.00000
  Se3 Se 0.92901 0.97467 0.37386 1.00000
  Se4 Se 0.02533 0.07099 0.12614 1.00000
  Se5 Se 0.39175 0.33869 0.64319 1.00000
  Se6 Se 0.66131 0.60825 0.85681 1.00000
  Se7 Se 0.60825 0.66131 0.35681 1.00000
  Se8 Se 0.33869 0.39175 0.14319 1.00000
  Se9 Se 0.67091 0.76459 0.58150 1.00000
  Se10 Se 0.23541 0.32909 0.91850 1.00000
  Se11 Se 0.32909 0.23541 0.41850 1.00000
  Se12 Se 0.76459 0.67091 0.08150 1.00000

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