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RbMgNb

Alexandria ALEX

Alex-ID: agm003100644 · Space group: P4/nmm (#129)

Basic Information

Formula
RbMgNb
Alex-ID
agm003100644
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
229.68
ų
Cell a
5.5220
Å
Cell b
5.5220
Å
Cell c
7.5325
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
1.2491
eV/atom
Formation energy
1.2491
eV/atom
Corrected total energy
-17.7692
eV
Raw total energy
-17.7692
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2378
Total magnetisation
4.7484
μB

Additional Information

Prototype ID

ABC_169_spg11

Decomposition

Rb Mg Nb

Computed at

2015-07-13 13:27:41

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: agm003100644).

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 agm003100644
data_agm003100644
_cell_length_a     5.52199
_cell_length_b     5.52199
_cell_length_c     7.53253
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       229.68493
_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
  Nb1 Nb 0.00000 0.50000 0.56242 1.00000
  Nb2 Nb 0.50000 0.00000 0.43758 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Mg2 Mg 0.50000 0.50000 0.50000 1.00000
  Rb1 Rb 0.00000 0.50000 0.10098 1.00000
  Rb2 Rb 0.50000 0.00000 0.89902 1.00000
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