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Rb2AcGaSe4

Alexandria ALEX

Alex-ID: agm004869554 · Space group: C2/c (#15)

Basic Information

Formula
Rb2AcGaSe4
Alex-ID
agm004869554
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
553.93
ų
Cell a
9.0200
Å
Cell b
9.0200
Å
Cell c
9.3081
Å
α angle
118.33
°
β angle
118.33
°
γ angle
91.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2AcGaSe4
Rb
4.00 · 25.0%
Ac
2.00 · 12.5%
Ga
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2575
eV/atom
Formation energy
-1.1301
eV/atom
Corrected total energy
-64.1525
eV
Raw total energy
-64.1525
eV

Electronic Structure

Indirect band gap
0.5429
eV
Direct band gap
0.5591
eV
DOS at Fermi level
-0.3909
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

RbAcSe2 RbGaSe2

Computed at

2022-07-14 08:52:41.732476

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: agm004869554).

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 agm004869554
data_agm004869554
_cell_length_a     9.02004
_cell_length_b     9.02004
_cell_length_c     9.30808
_cell_angle_alpha  118.32813
_cell_angle_beta   118.32821
_cell_angle_gamma  91.74656
_cell_volume       553.93115
_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 0.50000 0.00000 0.00000 1.00000
  Rb2 Rb 0.50000 0.00000 0.50000 1.00000
  Rb3 Rb 0.00000 0.00000 0.50000 1.00000
  Rb4 Rb 0.50000 0.50000 1.00000 1.00000
  Ac1 Ac 0.00000 0.50000 0.00001 1.00000
  Ac2 Ac 1.00000 0.50000 0.49999 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Ga2 Ga 0.99999 0.00000 1.00000 1.00000
  Se1 Se 0.20726 0.73461 0.95818 1.00000
  Se2 Se 0.76538 0.29274 0.54182 1.00000
  Se3 Se 0.23461 0.70725 0.45818 1.00000
  Se4 Se 0.79275 0.26539 0.04182 1.00000
  Se5 Se 0.82403 0.81422 0.01554 1.00000
  Se6 Se 0.68577 0.67597 0.48446 1.00000
  Se7 Se 0.31422 0.32404 0.51554 1.00000
  Se8 Se 0.17596 0.18578 0.98446 1.00000
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