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Rb3Mg2In7

Alexandria ALEX

Alex-ID: agm026807650 · Space group: R-3m (#166)

Basic Information

Formula
Rb3Mg2In7
Alex-ID
agm026807650
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
383.91
ų
Cell a
10.6024
Å
Cell b
10.6024
Å
Cell c
10.6024
Å
α angle
36.85
°
β angle
36.85
°
γ angle
36.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Mg2In7
Rb
3.00 · 25.0%
Mg
2.00 · 16.7%
In
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0667
eV/atom
Formation energy
-0.0515
eV/atom
Corrected total energy
-26.0979
eV
Raw total energy
-26.0979
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8512
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_62_spg12

Decomposition

Rb28(Mg3In17)3 Mg4In3 RbIn4

Computed at

2025-05-17 00:17:16

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: agm026807650).

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 agm026807650
data_agm026807650
_cell_length_a     10.60237
_cell_length_b     10.60237
_cell_length_c     10.60237
_cell_angle_alpha  36.84612
_cell_angle_beta   36.84612
_cell_angle_gamma  36.84612
_cell_volume       383.90712
_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
  Rb2 Rb 0.14211 0.14211 0.14211 1.00000
  Rb3 Rb 0.85789 0.85789 0.85789 1.00000
  Mg1 Mg 0.33436 0.33436 0.33436 1.00000
  Mg2 Mg 0.66564 0.66564 0.66564 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  In2 In 0.07541 0.58166 0.58166 1.00000
  In3 In 0.58166 0.58166 0.07541 1.00000
  In4 In 0.58166 0.07541 0.58166 1.00000
  In5 In 0.92459 0.41834 0.41834 1.00000
  In6 In 0.41834 0.92459 0.41834 1.00000
  In7 In 0.41834 0.41834 0.92459 1.00000
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