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RbTb2(AgSe2)2

Alexandria ALEX

Alex-ID: agm004559352 · Space group: C2/m (#12)

Basic Information

Formula
RbTb2(AgSe2)2
Alex-ID
agm004559352
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
229.18
ų
Cell a
3.9125
Å
Cell b
7.9365
Å
Cell c
8.4958
Å
α angle
115.44
°
β angle
90.00
°
γ angle
104.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTb2(AgSe2)2
Rb
1.00 · 11.1%
Tb
2.00 · 22.2%
Ag
2.00 · 22.2%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2539
eV/atom
Formation energy
-1.0718
eV/atom
Corrected total energy
-39.5430
eV
Raw total energy
-39.5430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6053
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_207_spg12

Decomposition

RbTbSe2 Rb3Tb7Se12 RbTb2Ag3Se5 Ag

Computed at

2022-06-19 20:39:51.394718

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: agm004559352).

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 agm004559352
data_agm004559352
_cell_length_a     3.91249
_cell_length_b     7.93648
_cell_length_c     8.49575
_cell_angle_alpha  115.43907
_cell_angle_beta   90.00000
_cell_angle_gamma  104.26977
_cell_volume       229.18094
_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 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.87336 0.74671 0.44495 1.00000
  Tb2 Tb 0.12664 0.25329 0.55505 1.00000
  Ag1 Ag 0.30064 0.60127 0.95503 1.00000
  Ag2 Ag 0.69936 0.39873 0.04497 1.00000
  Se1 Se 0.77926 0.55852 0.69380 1.00000
  Se2 Se 0.22074 0.44148 0.30620 1.00000
  Se3 Se 0.46509 0.93019 0.29093 1.00000
  Se4 Se 0.53491 0.06981 0.70907 1.00000
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