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Rb2Na2Mg3

Alexandria ALEX

Alex-ID: agm009015482 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Na2Mg3
Alex-ID
agm009015482
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
309.55
ų
Cell a
7.6475
Å
Cell b
7.6475
Å
Cell c
11.2345
Å
α angle
48.24
°
β angle
48.24
°
γ angle
42.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Na2Mg3
Rb
2.00 · 28.6%
Na
2.00 · 28.6%
Mg
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1575
eV/atom
Formation energy
0.1575
eV/atom
Corrected total energy
-8.2543
eV
Raw total energy
-8.2543
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
3.8405
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_21_spg12

Decomposition

Rb Na Mg

Computed at

2024-06-24 11:29:38.558037

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: agm009015482).

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 agm009015482
data_agm009015482
_cell_length_a     7.64747
_cell_length_b     7.64747
_cell_length_c     11.23451
_cell_angle_alpha  48.24224
_cell_angle_beta   48.24224
_cell_angle_gamma  42.29800
_cell_volume       309.55288
_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 0.41433 0.41433 0.76079 1.00000
  Rb2 Rb 0.58567 0.58567 0.23921 1.00000
  Na1 Na 0.31302 0.31302 0.22053 1.00000
  Na2 Na 0.68698 0.68698 0.77947 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.19278 0.19278 0.60537 1.00000
  Mg3 Mg 0.80722 0.80722 0.39463 1.00000
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