Navigation

HEAS Data Platform · Materials Science Database

RbMgNb

Alexandria ALEX

Alex-ID: agm003100640 · Space group: P1 (#1)

Basic Information

Formula
RbMgNb
Alex-ID
agm003100640
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
227.47
ų
Cell a
3.3603
Å
Cell b
5.6652
Å
Cell c
13.1352
Å
α angle
107.31
°
β angle
92.18
°
γ angle
72.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbMgNb
Mg
2.00 · 33.3%
Nb
2.00 · 33.3%
Rb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.6003
eV/atom
Formation energy
0.6003
eV/atom
Corrected total energy
-21.6618
eV
Raw total energy
-21.6618
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0629
eV
DOS at Fermi level
4.7070
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_660_spg8

Decomposition

Rb Mg Nb

Computed at

2015-07-13 14:48:11

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: agm003100640).

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 agm003100640
data_agm003100640
_cell_length_a     3.36035
_cell_length_b     5.66523
_cell_length_c     13.13521
_cell_angle_alpha  107.30529
_cell_angle_beta   92.18311
_cell_angle_gamma  72.61084
_cell_volume       227.47174
_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
  Mg1 Mg 0.24607 0.76397 0.47971 1.00000
  Mg2 Mg 0.86672 0.46649 0.29379 1.00000
  Nb1 Nb 0.97021 0.33193 0.51817 1.00000
  Nb2 Nb 0.56398 0.09439 0.37471 1.00000
  Rb1 Rb 0.16046 0.79698 0.09169 1.00000
  Rb2 Rb 0.64212 0.04195 0.75124 1.00000
Get direct link