CsVCo(PO3)6

Alexandria ALEX

Alex-ID: agm011064355 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

CsVCo(PO3)6

Alex-ID

agm011064355

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

421.41

Å³

Cell a

6.4350

Cell b

8.5595

Cell c

8.5804

α angle

104.45

β angle

104.08

γ angle

103.57

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CsVCo(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

-2.5902

eV/atom

Corrected total energy

-208.7422

Raw total energy

-192.5450

Electronic Structure

Indirect band gap

1.6857

Direct band gap

1.7502

DOS at Fermi level

0.0000

Total magnetisation

5.0000

μB

Additional Information

Prototype ID

ABCD6E18_0_spg1

Decomposition

CsVCo(PO3)6

Computed at

2024-08-27 09:15:14.523534

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: agm011064355).

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 agm011064355
data_agm011064355
_cell_length_a     6.43495
_cell_length_b     8.55955
_cell_length_c     8.58041
_cell_angle_alpha  104.44820
_cell_angle_beta   104.07702
_cell_angle_gamma  103.56966
_cell_volume       421.40980
_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 0.44723 0.03433 0.04980 1.00000
  V1 V 0.99920 0.22087 0.77635 1.00000
  Co1 Co 0.99386 0.77479 0.22266 1.00000
  P1 P 0.89931 0.81433 0.59086 1.00000
  P2 P 0.90006 0.59234 0.81516 1.00000
  P3 P 0.10292 0.18710 0.40773 1.00000
  P4 P 0.10207 0.40957 0.18375 1.00000
  P5 P 0.49865 0.71825 0.28695 1.00000
  P6 P 0.50184 0.28805 0.71446 1.00000
  O1 O 0.90248 0.65060 0.65153 1.00000
  O2 O 0.09127 0.34782 0.34578 1.00000
  O3 O 0.04724 0.82291 0.48211 1.00000
  O4 O 0.03845 0.47219 0.81700 1.00000
  O5 O 0.96235 0.18475 0.52529 1.00000
  O6 O 0.94555 0.51246 0.16772 1.00000
  O7 O 0.33851 0.81929 0.27452 1.00000
  O8 O 0.33844 0.26735 0.81265 1.00000
  O9 O 0.66279 0.18636 0.73231 1.00000
  O10 O 0.65386 0.73149 0.18325 1.00000
  O11 O 0.95619 0.96925 0.74510 1.00000
  O12 O 0.96382 0.74535 0.96690 1.00000
  O13 O 0.04917 0.03524 0.25694 1.00000
  O14 O 0.06470 0.25722 0.03220 1.00000
  O15 O 0.63627 0.76515 0.48678 1.00000
  O16 O 0.63507 0.48629 0.76639 1.00000
  O17 O 0.36903 0.24264 0.51634 1.00000
  O18 O 0.36466 0.51858 0.24408 1.00000

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