V11NiSe16

Alexandria ALEX

Alex-ID: agm008239245 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula

V11NiSe16

Alex-ID

agm008239245

Elements

Sites

Space group

C2/m (#12)

Crystal system

monoclinic

Volume

502.68

Å³

Cell a

6.8378

Cell b

6.8378

Cell c

22.3605

α angle

84.36

β angle

95.64

γ angle

151.10

Composition

Element Composition (atomic fraction)

Composition Info

Formula

V11NiSe16

11.00 · 39.3%

1.00 · 3.6%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.0134

eV/atom

Formation energy

-0.6939

eV/atom

Corrected total energy

-181.3678

Raw total energy

-181.3678

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0014

DOS at Fermi level

14.0188

Total magnetisation

6.9328

μB

Additional Information

Prototype ID

AB11C16_2_spg12

Decomposition

V7Se12 VNi2Se3 V3Se4

Computed at

2025-01-22 04:15:26

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: agm008239245).

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 agm008239245
data_agm008239245
_cell_length_a     6.83782
_cell_length_b     6.83782
_cell_length_c     22.36050
_cell_angle_alpha  84.36435
_cell_angle_beta   95.63565
_cell_angle_gamma  151.09881
_cell_volume       502.67743
_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
  V1 V 0.57223 0.42777 0.83117 1.00000
  V2 V 0.32397 0.67603 0.58033 1.00000
  V3 V 0.07473 0.92527 0.32866 1.00000
  V4 V 0.82475 0.17525 0.07641 1.00000
  V5 V 0.17525 0.82475 0.92359 1.00000
  V6 V 0.92527 0.07473 0.67134 1.00000
  V7 V 0.67603 0.32397 0.41967 1.00000
  V8 V 0.42777 0.57223 0.16883 1.00000
  V9 V 0.74935 0.25065 0.75173 1.00000
  V10 V 0.50000 0.50000 0.50000 1.00000
  V11 V 0.25065 0.74935 0.24827 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.99288 0.00712 0.88976 1.00000
  Se2 Se 0.74289 0.25711 0.63817 1.00000
  Se3 Se 0.49478 0.50522 0.38686 1.00000
  Se4 Se 0.24583 0.75417 0.13583 1.00000
  Se5 Se 0.75417 0.24583 0.86417 1.00000
  Se6 Se 0.50522 0.49478 0.61314 1.00000
  Se7 Se 0.25711 0.74289 0.36183 1.00000
  Se8 Se 0.00712 0.99288 0.11024 1.00000
  Se9 Se 0.39524 0.60476 0.75687 1.00000
  Se10 Se 0.14613 0.85387 0.50534 1.00000
  Se11 Se 0.89772 0.10228 0.25419 1.00000
  Se12 Se 0.64423 0.35577 0.00590 1.00000
  Se13 Se 0.35577 0.64423 0.99410 1.00000
  Se14 Se 0.10228 0.89772 0.74581 1.00000
  Se15 Se 0.85387 0.14613 0.49466 1.00000
  Se16 Se 0.60476 0.39524 0.24313 1.00000

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