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RbMg14Zn

Alexandria ALEX

Alex-ID: agm005267906 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
RbMg14Zn
Alex-ID
agm005267906
Elements
3
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
393.61
ų
Cell a
6.5725
Å
Cell b
6.5725
Å
Cell c
10.6730
Å
α angle
90.00
°
β angle
90.00
°
γ angle
121.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbMg14Zn
Rb
1.00 · 6.3%
Mg
14.00 · 87.5%
Zn
1.00 · 6.3%

Energy & Stability

Energy above hull
0.1390
eV/atom
Formation energy
0.1251
eV/atom
Corrected total energy
-22.5691
eV
Raw total energy
-22.5691
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7145
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC14_2_spg38

Decomposition

Mg2Zn Rb Mg

Computed at

2023-05-07 06:50:39.593600

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: agm005267906).

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 agm005267906
data_agm005267906
_cell_length_a     6.57253
_cell_length_b     6.57253
_cell_length_c     10.67297
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  121.38132
_cell_volume       393.61055
_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 0.30979 0.69021 0.50000 1.00000
  Mg1 Mg 0.83490 0.16510 0.00000 1.00000
  Mg2 Mg 0.33600 0.66400 0.00000 1.00000
  Mg3 Mg 0.31408 0.18664 0.50000 1.00000
  Mg4 Mg 0.34387 0.17201 0.00000 1.00000
  Mg5 Mg 0.81336 0.68592 0.50000 1.00000
  Mg6 Mg 0.82799 0.65613 0.00000 1.00000
  Mg7 Mg 0.16829 0.32347 0.24027 1.00000
  Mg8 Mg 0.16829 0.32347 0.75973 1.00000
  Mg9 Mg 0.67653 0.83171 0.24027 1.00000
  Mg10 Mg 0.67653 0.83171 0.75973 1.00000
  Mg11 Mg 0.67621 0.32379 0.26949 1.00000
  Mg12 Mg 0.67621 0.32379 0.73051 1.00000
  Mg13 Mg 0.16307 0.83693 0.23013 1.00000
  Mg14 Mg 0.16307 0.83693 0.76987 1.00000
  Zn1 Zn 0.85182 0.14818 0.50000 1.00000
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