Navigation

HEAS Data Platform · Materials Science Database

Rb3Ac2ErSe6

Alexandria ALEX

Alex-ID: agm004604752 · Space group: C2/m (#12)

Basic Information

Formula
Rb3Ac2ErSe6
Alex-ID
agm004604752
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
419.15
ų
Cell a
7.7585
Å
Cell b
7.7585
Å
Cell c
8.4488
Å
α angle
98.83
°
β angle
98.83
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Ac2ErSe6
Rb
3.00 · 25.0%
Ac
2.00 · 16.7%
Er
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0134
eV/atom
Formation energy
-1.7639
eV/atom
Corrected total energy
-57.7929
eV
Raw total energy
-57.7929
eV

Electronic Structure

Indirect band gap
2.4296
eV
Direct band gap
2.6023
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

RbAcSe2 RbErSe2

Computed at

2022-06-29 12:28:44.066887

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: agm004604752).

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 agm004604752
data_agm004604752
_cell_length_a     7.75851
_cell_length_b     7.75851
_cell_length_c     8.44881
_cell_angle_alpha  98.83296
_cell_angle_beta   98.83296
_cell_angle_gamma  120.00121
_cell_volume       419.14532
_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 0.16822 0.83178 0.50000 1.00000
  Rb2 Rb 0.83178 0.16822 0.50000 1.00000
  Rb3 Rb 0.50000 0.50000 0.50000 1.00000
  Ac1 Ac 0.33353 0.66647 0.00000 1.00000
  Ac2 Ac 0.66647 0.33353 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.93256 0.61951 0.79783 1.00000
  Se2 Se 0.75488 0.75488 0.20209 1.00000
  Se3 Se 0.06744 0.38049 0.20217 1.00000
  Se4 Se 0.61951 0.93256 0.79783 1.00000
  Se5 Se 0.24512 0.24512 0.79791 1.00000
  Se6 Se 0.38049 0.06744 0.20217 1.00000
Get direct link