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CsRb2ScSb2

Alexandria ALEX

Alex-ID: agm047465635 · Space group: Ibam (#72)

Basic Information

Formula
CsRb2ScSb2
Alex-ID
agm047465635
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
558.81
ų
Cell a
9.9622
Å
Cell b
9.9622
Å
Cell c
9.9622
Å
α angle
135.74
°
β angle
123.96
°
γ angle
74.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRb2ScSb2
Cs
2.00 · 16.7%
Rb
4.00 · 33.3%
Sc
2.00 · 16.7%
Sb
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0149
eV/atom
Formation energy
-0.5865
eV/atom
Corrected total energy
-41.7740
eV
Raw total energy
-41.7740
eV

Electronic Structure

Indirect band gap
0.7164
eV
Direct band gap
0.7164
eV
DOS at Fermi level
-0.0308
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_99_spg72

Decomposition

Rb3ScSb2 Cs2RbScSb2

Computed at

2024-10-26 02:58:15.866572

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: agm047465635).

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 agm047465635
data_agm047465635
_cell_length_a     9.96221
_cell_length_b     9.96221
_cell_length_c     9.96221
_cell_angle_alpha  135.73633
_cell_angle_beta   123.95897
_cell_angle_gamma  74.05381
_cell_volume       558.80960
_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
  Cs1 Cs 0.00000 0.75000 0.75000 1.00000
  Cs2 Cs 0.00000 0.25000 0.25000 1.00000
  Rb1 Rb 0.50084 0.68593 0.81491 1.00000
  Rb2 Rb 0.49916 0.31407 0.18509 1.00000
  Rb3 Rb 0.12897 0.81407 0.31491 1.00000
  Rb4 Rb 0.87103 0.18593 0.68509 1.00000
  Sc1 Sc 0.50000 0.75000 0.25000 1.00000
  Sc2 Sc 0.50000 0.25000 0.75000 1.00000
  Sb1 Sb 0.77103 0.59307 0.17796 1.00000
  Sb2 Sb 0.41511 0.09307 0.32204 1.00000
  Sb3 Sb 0.58489 0.90693 0.67796 1.00000
  Sb4 Sb 0.22897 0.40693 0.82204 1.00000
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