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RbMg4GeSb2

Alexandria ALEX

Alex-ID: agm017277004 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
RbMg4GeSb2
Alex-ID
agm017277004
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
235.16
ų
Cell a
4.6252
Å
Cell b
4.6252
Å
Cell c
10.9924
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbMg4GeSb2
Rb
1.00 · 12.5%
Mg
4.00 · 50.0%
Ge
1.00 · 12.5%
Sb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0502
eV/atom
Formation energy
-0.3754
eV/atom
Corrected total energy
-23.2114
eV
Raw total energy
-23.2114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1509
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_341_spg123

Decomposition

RbMg4Sb3 Mg2Ge RbMgSb Ge

Computed at

2024-11-07 21:59:20.624121

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: agm017277004).

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 agm017277004
data_agm017277004
_cell_length_a     4.62522
_cell_length_b     4.62522
_cell_length_c     10.99238
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       235.15616
_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 0.50000 1.00000
  Mg1 Mg 0.00000 0.50000 0.14861 1.00000
  Mg2 Mg 0.50000 0.00000 0.85139 1.00000
  Mg3 Mg 0.50000 0.00000 0.14861 1.00000
  Mg4 Mg 0.00000 0.50000 0.85139 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.50000 0.50000 0.30356 1.00000
  Sb2 Sb 0.50000 0.50000 0.69644 1.00000
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