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Rb2MgNi2

Alexandria ALEX

Alex-ID: agm002995359 · Space group: P4/mbm (#127)

Basic Information

Formula
Rb2MgNi2
Alex-ID
agm002995359
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
282.97
ų
Cell a
9.6441
Å
Cell b
9.6441
Å
Cell c
3.0424
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2MgNi2
Ni
4.00 · 40.0%
Mg
2.00 · 20.0%
Rb
4.00 · 40.0%

Energy & Stability

Energy above hull
1.1523
eV/atom
Formation energy
1.0213
eV/atom
Corrected total energy
-19.9815
eV
Raw total energy
-19.9815
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8274
Total magnetisation
1.2039
μB

Additional Information

Prototype ID

AB2C2_10_spg127

Decomposition

Rb MgNi2

Computed at

2016-12-04 11:11:35

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: agm002995359).

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 agm002995359
data_agm002995359
_cell_length_a     9.64414
_cell_length_b     9.64414
_cell_length_c     3.04243
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       282.97432
_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
  Ni1 Ni 0.17624 0.67624 0.50000 1.00000
  Ni2 Ni 0.67624 0.82376 0.50000 1.00000
  Ni3 Ni 0.82376 0.32376 0.50000 1.00000
  Ni4 Ni 0.32376 0.17624 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.50000 0.50000 0.00000 1.00000
  Rb1 Rb 0.37187 0.87187 0.00000 1.00000
  Rb2 Rb 0.87187 0.62813 0.00000 1.00000
  Rb3 Rb 0.62813 0.12813 0.00000 1.00000
  Rb4 Rb 0.12813 0.37187 0.00000 1.00000
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