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RbNa2(ZnP)2

Alexandria ALEX

Alex-ID: agm004551908 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
RbNa2(ZnP)2
Alex-ID
agm004551908
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
162.72
ų
Cell a
4.2266
Å
Cell b
4.2266
Å
Cell c
10.7972
Å
α angle
78.71
°
β angle
78.71
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNa2(ZnP)2
Rb
1.00 · 14.3%
Na
2.00 · 28.6%
Zn
2.00 · 28.6%
P
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1231
eV/atom
Formation energy
-0.2507
eV/atom
Corrected total energy
-18.7368
eV
Raw total energy
-18.7368
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6477
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D2_141_spg166

Decomposition

Na4ZnP2 RbNa(ZnP)2 RbZnP NaZn11

Computed at

2022-06-22 07:50:57.320116

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: agm004551908).

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 agm004551908
data_agm004551908
_cell_length_a     4.22656
_cell_length_b     4.22656
_cell_length_c     10.79721
_cell_angle_alpha  78.71292
_cell_angle_beta   78.71292
_cell_angle_gamma  60.00000
_cell_volume       162.71678
_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 0.00000 0.00000 0.00000 1.00000
  Na1 Na 0.14081 0.14081 0.57757 1.00000
  Na2 Na 0.85919 0.85919 0.42243 1.00000
  Zn1 Zn 0.57671 0.57671 0.26986 1.00000
  Zn2 Zn 0.42329 0.42329 0.73014 1.00000
  P1 P 0.75233 0.75233 0.74301 1.00000
  P2 P 0.24767 0.24767 0.25699 1.00000
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