CsVNi(PO3)6

Alexandria ALEX

Alex-ID: agm011085697 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

CsVNi(PO3)6

Alex-ID

agm011085697

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

417.01

Å³

Cell a

6.4128

Cell b

8.5253

Cell c

8.5308

α angle

104.51

β angle

103.77

γ angle

103.38

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CsVNi(PO3)6

1.00 · 3.7%

6.00 · 22.2%

18.00 · 66.7%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.5626

eV/atom

Corrected total energy

-206.6533

Raw total energy

-190.1660

Electronic Structure

Indirect band gap

2.2599

Direct band gap

2.2672

DOS at Fermi level

0.0000

Total magnetisation

4.0000

μB

Additional Information

Prototype ID

ABCD6E18_0_spg1

Decomposition

CsVNi(PO3)6

Computed at

2024-07-25 14:31:49.213665

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: agm011085697).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm011085697
data_agm011085697
_cell_length_a     6.41277
_cell_length_b     8.52535
_cell_length_c     8.53083
_cell_angle_alpha  104.50872
_cell_angle_beta   103.76673
_cell_angle_gamma  103.38055
_cell_volume       417.01096
_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
  Cs1 Cs 0.47119 0.01636 0.02959 1.00000
  V1 V 0.00014 0.22282 0.77930 1.00000
  Ni1 Ni 0.99576 0.77640 0.22357 1.00000
  P1 P 0.89618 0.81486 0.58936 1.00000
  P2 P 0.89481 0.59258 0.81510 1.00000
  P3 P 0.10392 0.18637 0.40918 1.00000
  P4 P 0.10526 0.41307 0.18766 1.00000
  P5 P 0.49869 0.72122 0.28403 1.00000
  P6 P 0.50056 0.28554 0.71724 1.00000
  O1 O 0.89478 0.64986 0.64976 1.00000
  O2 O 0.10200 0.35157 0.35160 1.00000
  O3 O 0.04644 0.82168 0.48065 1.00000
  O4 O 0.03609 0.47322 0.81499 1.00000
  O5 O 0.96244 0.18622 0.52777 1.00000
  O6 O 0.94946 0.51800 0.17524 1.00000
  O7 O 0.33639 0.82151 0.26907 1.00000
  O8 O 0.33761 0.26475 0.81725 1.00000
  O9 O 0.66359 0.18502 0.73972 1.00000
  O10 O 0.65666 0.73617 0.18109 1.00000
  O11 O 0.94989 0.96881 0.74430 1.00000
  O12 O 0.95633 0.74557 0.96730 1.00000
  O13 O 0.04399 0.03468 0.25595 1.00000
  O14 O 0.06237 0.25949 0.03490 1.00000
  O15 O 0.63395 0.76892 0.48470 1.00000
  O16 O 0.63043 0.48433 0.76650 1.00000
  O17 O 0.36887 0.23473 0.51782 1.00000
  O18 O 0.36721 0.52086 0.24093 1.00000

Get direct link