CsV2(PO6)2

Alexandria ALEX

Alex-ID: agm005270737 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

CsV2(PO6)2

Alex-ID

agm005270737

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

992.85

Å³

Cell a

7.2575

Cell b

8.2861

Cell c

18.2500

α angle

90.00

β angle

90.00

γ angle

115.22

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CsV2(PO6)2

4.00 · 5.9%

8.00 · 11.8%

48.00 · 70.6%

Energy & Stability

Energy above hull

0.2188

eV/atom

Formation energy

-2.1487

eV/atom

Corrected total energy

-503.7579

Raw total energy

-456.5919

Electronic Structure

Indirect band gap

0.7197

Direct band gap

0.7205

DOS at Fermi level

-0.7981

Total magnetisation

11.7714

μB

Additional Information

Prototype ID

AB2C2D12_30_spg14

Decomposition

Cs2V4(PO6)3 VPO5 Cs2VP4O13 CsO12

Computed at

2024-10-14 18:26:34

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: agm005270737).

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 agm005270737
data_agm005270737
_cell_length_a     7.25753
_cell_length_b     8.28614
_cell_length_c     18.25002
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  115.22369
_cell_volume       992.85355
_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 0.68649 0.06492 0.38627 1.00000
  Cs2 Cs 0.18649 0.56492 0.11373 1.00000
  Cs3 Cs 0.31351 0.93508 0.61373 1.00000
  Cs4 Cs 0.81351 0.43508 0.88627 1.00000
  V1 V 0.68728 0.55867 0.37385 1.00000
  V2 V 0.18728 0.05867 0.12615 1.00000
  V3 V 0.31272 0.44133 0.62615 1.00000
  V4 V 0.81272 0.94133 0.87385 1.00000
  V5 V 0.17966 0.55313 0.35394 1.00000
  V6 V 0.67966 0.05313 0.14606 1.00000
  V7 V 0.82034 0.44687 0.64606 1.00000
  V8 V 0.32034 0.94687 0.85394 1.00000
  P1 P 0.73268 0.72702 0.54254 1.00000
  P2 P 0.23268 0.22702 0.95746 1.00000
  P3 P 0.26732 0.27298 0.45746 1.00000
  P4 P 0.76732 0.77298 0.04254 1.00000
  P5 P 0.56612 0.38226 0.20375 1.00000
  P6 P 0.06612 0.88226 0.29625 1.00000
  P7 P 0.43388 0.61774 0.79625 1.00000
  P8 P 0.93388 0.11774 0.70375 1.00000
  O1 O 0.83745 0.76219 0.31624 1.00000
  O2 O 0.33745 0.26219 0.18376 1.00000
  O3 O 0.16255 0.23781 0.68376 1.00000
  O4 O 0.66255 0.73781 0.81624 1.00000
  O5 O 0.58371 0.40381 0.28806 1.00000
  O6 O 0.08371 0.90381 0.21194 1.00000
  O7 O 0.41629 0.59619 0.71194 1.00000
  O8 O 0.91629 0.09619 0.78806 1.00000
  O9 O 0.88612 0.50905 0.38742 1.00000
  O10 O 0.38612 0.00905 0.11258 1.00000
  O11 O 0.11388 0.49095 0.61258 1.00000
  O12 O 0.61388 0.99095 0.88742 1.00000
  O13 O 0.44503 0.62655 0.35425 1.00000
  O14 O 0.94503 0.12655 0.14575 1.00000
  O15 O 0.55497 0.37345 0.64575 1.00000
  O16 O 0.05497 0.87345 0.85425 1.00000
  O17 O 0.49162 0.36430 0.42925 1.00000
  O18 O 0.99162 0.86430 0.07075 1.00000
  O19 O 0.50838 0.63570 0.57075 1.00000
  O20 O 0.00838 0.13570 0.92925 1.00000
  O21 O 0.73087 0.70788 0.45798 1.00000
  O22 O 0.23087 0.20788 0.04202 1.00000
  O23 O 0.26913 0.29212 0.54202 1.00000
  O24 O 0.76913 0.79212 0.95798 1.00000
  O25 O 0.10471 0.44638 0.27653 1.00000
  O26 O 0.60471 0.94638 0.22347 1.00000
  O27 O 0.89529 0.55362 0.72347 1.00000
  O28 O 0.39529 0.05362 0.77653 1.00000
  O29 O 0.13752 0.36000 0.42235 1.00000
  O30 O 0.63752 0.86000 0.07765 1.00000
  O31 O 0.86248 0.64000 0.57765 1.00000
  O32 O 0.36248 0.14000 0.92235 1.00000
  O33 O 0.30096 0.72747 0.44514 1.00000
  O34 O 0.80096 0.22747 0.05486 1.00000
  O35 O 0.69904 0.27253 0.55486 1.00000
  O36 O 0.19904 0.77253 0.94514 1.00000
  O37 O 0.19675 0.78730 0.32343 1.00000
  O38 O 0.69675 0.28730 0.17657 1.00000
  O39 O 0.80325 0.21270 0.67657 1.00000
  O40 O 0.30325 0.71270 0.82343 1.00000
  O41 O 0.82338 0.93088 0.55412 1.00000
  O42 O 0.32338 0.43088 0.94588 1.00000
  O43 O 0.17662 0.06912 0.44588 1.00000
  O44 O 0.67662 0.56912 0.05412 1.00000
  O45 O 0.63683 0.57203 0.17298 1.00000
  O46 O 0.13683 0.07203 0.32702 1.00000
  O47 O 0.36317 0.42797 0.82702 1.00000
  O48 O 0.86317 0.92797 0.67298 1.00000

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