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RbMgZn2

Alexandria ALEX

Alex-ID: agm002851069 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
RbMgZn2
Alex-ID
agm002851069
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
281.49
ų
Cell a
5.4213
Å
Cell b
5.4213
Å
Cell c
10.3164
Å
α angle
74.77
°
β angle
74.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbMgZn2
Zn
4.00 · 50.0%
Mg
2.00 · 25.0%
Rb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3170
eV/atom
Formation energy
0.2261
eV/atom
Corrected total energy
-8.4282
eV
Raw total energy
-8.4282
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2212
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

Mg4Zn7 Rb RbZn13

Computed at

2016-12-13 20:43:24

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: agm002851069).

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 agm002851069
data_agm002851069
_cell_length_a     5.42127
_cell_length_b     5.42127
_cell_length_c     10.31642
_cell_angle_alpha  74.76672
_cell_angle_beta   74.76672
_cell_angle_gamma  90.00000
_cell_volume       281.49192
_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
  Zn1 Zn 0.37449 0.12500 0.25000 1.00000
  Zn2 Zn 0.37551 0.62500 0.25000 1.00000
  Zn3 Zn 0.37500 0.62551 0.75000 1.00000
  Zn4 Zn 0.87500 0.62449 0.75000 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  Mg2 Mg 0.25000 0.75000 0.50000 1.00000
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.75000 0.25000 0.50000 1.00000
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