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Rb2Ac2PaSe6

Alexandria ALEX

Alex-ID: agm004584264 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Rb2Ac2PaSe6
Alex-ID
agm004584264
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
425.45
ų
Cell a
7.7319
Å
Cell b
7.7319
Å
Cell c
8.5647
Å
α angle
98.83
°
β angle
98.83
°
γ angle
119.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Ac2PaSe6
Rb
2.00 · 18.2%
Ac
2.00 · 18.2%
Pa
1.00 · 9.1%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0207
eV/atom
Formation energy
-1.6763
eV/atom
Corrected total energy
-59.0340
eV
Raw total energy
-59.0340
eV

Electronic Structure

Indirect band gap
0.3785
eV
Direct band gap
0.4028
eV
DOS at Fermi level
0.4315
Total magnetisation
1.0382
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Rb2Pa2Se5 Ac2PaSe5 RbAcSe2

Computed at

2022-06-24 22:12:31.805813

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: agm004584264).

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
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm004584264
data_agm004584264
_cell_length_a     7.73188
_cell_length_b     7.73188
_cell_length_c     8.56472
_cell_angle_alpha  98.83076
_cell_angle_beta   98.83076
_cell_angle_gamma  119.28975
_cell_volume       425.45495
_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 0.83042 0.16958 0.00000 1.00000
  Rb2 Rb 0.16958 0.83042 0.00000 1.00000
  Ac1 Ac 0.33440 0.66560 0.50000 1.00000
  Ac2 Ac 0.66560 0.33440 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.75951 0.75951 0.69683 1.00000
  Se2 Se 0.06426 0.37797 0.69676 1.00000
  Se3 Se 0.24049 0.24049 0.30317 1.00000
  Se4 Se 0.37797 0.06426 0.69676 1.00000
  Se5 Se 0.93574 0.62203 0.30324 1.00000
  Se6 Se 0.62203 0.93574 0.30324 1.00000
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