RbV12(PSe3)4

Alexandria ALEX

Alex-ID: agm021052269 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula

RbV12(PSe3)4

Alex-ID

agm021052269

Elements

Sites

Space group

Cm (#8)

Crystal system

monoclinic

Volume

525.32

Å³

Cell a

10.1033

Cell b

10.1033

Cell c

9.5380

α angle

61.83

β angle

118.17

γ angle

141.46

Composition

Element Composition (atomic fraction)

Composition Info

Formula

RbV12(PSe3)4

1.00 · 3.4%

12.00 · 41.4%

4.00 · 13.8%

12.00 · 41.4%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.8114

eV/atom

Corrected total energy

-197.4470

Raw total energy

-197.4470

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

21.0081

Total magnetisation

0.0007

μB

Additional Information

Prototype ID

AB4C12D12_0_spg8

Decomposition

RbV12(PSe3)4

Computed at

2025-03-09 05:44:59

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: agm021052269).

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 agm021052269
data_agm021052269
_cell_length_a     10.10335
_cell_length_b     10.10335
_cell_length_c     9.53798
_cell_angle_alpha  61.82719
_cell_angle_beta   118.17281
_cell_angle_gamma  141.45747
_cell_volume       525.32314
_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
  Rb1 Rb 0.62502 0.37498 0.24969 1.00000
  V1 V 0.37441 0.62559 0.61259 1.00000
  V2 V 0.87604 0.12396 0.61875 1.00000
  V3 V 0.55729 0.44271 0.75135 1.00000
  V4 V 0.05807 0.94193 0.74804 1.00000
  V5 V 0.44059 0.55941 0.38342 1.00000
  V6 V 0.94381 0.05619 0.38580 1.00000
  V7 V 0.11783 0.37259 0.87916 1.00000
  V8 V 0.62741 0.88217 0.87916 1.00000
  V9 V 0.94317 0.55936 0.75461 1.00000
  V10 V 0.44064 0.05683 0.75461 1.00000
  V11 V 0.06299 0.44225 0.11618 1.00000
  V12 V 0.55775 0.93701 0.11618 1.00000
  P1 P 0.79103 0.20897 0.91763 1.00000
  P2 P 0.29241 0.70759 0.91600 1.00000
  P3 P 0.70844 0.79186 0.58318 1.00000
  P4 P 0.20814 0.29156 0.58318 1.00000
  Se1 Se 0.97749 0.02251 0.90643 1.00000
  Se2 Se 0.47264 0.52736 0.89701 1.00000
  Se3 Se 0.10177 0.89823 0.54671 1.00000
  Se4 Se 0.59980 0.40020 0.55295 1.00000
  Se5 Se 0.80192 0.19808 0.30042 1.00000
  Se6 Se 0.29640 0.70360 0.29677 1.00000
  Se7 Se 0.52167 0.97814 0.59202 1.00000
  Se8 Se 0.02186 0.47833 0.59202 1.00000
  Se9 Se 0.39736 0.09892 0.95640 1.00000
  Se10 Se 0.90108 0.60264 0.95640 1.00000
  Se11 Se 0.70490 0.79696 0.20135 1.00000
  Se12 Se 0.20304 0.29510 0.20135 1.00000

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