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RbNaZn2

Alexandria ALEX

Alex-ID: agm002865403 · Space group: I4_1/amd (#141)

Basic Information

Formula
RbNaZn2
Alex-ID
agm002865403
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
287.11
ų
Cell a
5.1344
Å
Cell b
5.1344
Å
Cell c
11.4800
Å
α angle
77.08
°
β angle
77.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNaZn2
Na
2.00 · 25.0%
Zn
4.00 · 50.0%
Rb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2467
eV/atom
Formation energy
0.2072
eV/atom
Corrected total energy
-8.0281
eV
Raw total energy
-8.0281
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
3.8569
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

NaZn2 Rb

Computed at

2016-12-13 20:13:21

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: agm002865403).

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 agm002865403
data_agm002865403
_cell_length_a     5.13443
_cell_length_b     5.13443
_cell_length_c     11.47998
_cell_angle_alpha  77.07794
_cell_angle_beta   77.07794
_cell_angle_gamma  90.00000
_cell_volume       287.10624
_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
  Na1 Na 0.50000 0.50000 0.00000 1.00000
  Na2 Na 0.25000 0.75000 0.50000 1.00000
  Zn1 Zn 0.37538 0.12500 0.25000 1.00000
  Zn2 Zn 0.37462 0.62500 0.25000 1.00000
  Zn3 Zn 0.37500 0.62462 0.75000 1.00000
  Zn4 Zn 0.87500 0.62538 0.75000 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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