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RbMgGaSb2

Alexandria ALEX

Alex-ID: agm024449457 · Space group: C2/m (#12)

Basic Information

Formula
RbMgGaSb2
Alex-ID
agm024449457
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
337.88
ų
Cell a
7.7208
Å
Cell b
7.7208
Å
Cell c
11.7139
Å
α angle
60.96
°
β angle
119.04
°
γ angle
145.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbMgGaSb2
Rb
2.00 · 20.0%
Mg
2.00 · 20.0%
Ga
2.00 · 20.0%
Sb
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0562
eV/atom
Formation energy
-0.3545
eV/atom
Corrected total energy
-31.2180
eV
Raw total energy
-31.2180
eV

Electronic Structure

Indirect band gap
0.1169
eV
Direct band gap
0.1543
eV
DOS at Fermi level
1.4486
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_6_spg12

Decomposition

RbMgSb GaSb

Computed at

2024-12-05 11:08:13

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: agm024449457).

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 agm024449457
data_agm024449457
_cell_length_a     7.72076
_cell_length_b     7.72076
_cell_length_c     11.71392
_cell_angle_alpha  60.96263
_cell_angle_beta   119.03737
_cell_angle_gamma  145.82766
_cell_volume       337.87750
_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 0.18011 0.81989 0.13921 1.00000
  Rb2 Rb 0.81989 0.18011 0.86079 1.00000
  Mg1 Mg 0.64614 0.35386 0.42099 1.00000
  Mg2 Mg 0.35386 0.64614 0.57901 1.00000
  Ga1 Ga 0.96718 0.03282 0.31296 1.00000
  Ga2 Ga 0.03282 0.96718 0.68704 1.00000
  Sb1 Sb 0.54372 0.45628 0.83013 1.00000
  Sb2 Sb 0.45628 0.54372 0.16987 1.00000
  Sb3 Sb 0.15388 0.84612 0.57035 1.00000
  Sb4 Sb 0.84612 0.15388 0.42965 1.00000
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