Navigation

HEAS Data Platform · Materials Science Database

Rb2NaMoCl

Alexandria ALEX

Alex-ID: agm001574483 · Space group: P4/mmm (#123)

Basic Information

Formula
Rb2NaMoCl
Alex-ID
agm001574483
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
228.25
ų
Cell a
6.6752
Å
Cell b
5.1225
Å
Cell c
6.6752
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2NaMoCl
Na
1.00 · 20.0%
Mo
1.00 · 20.0%
Rb
2.00 · 40.0%
Cl
1.00 · 20.0%

Energy & Stability

Energy above hull
1.1095
eV/atom
Formation energy
0.2136
eV/atom
Corrected total energy
-14.2712
eV
Raw total energy
-14.2712
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
1.7455
Total magnetisation
4.4715
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

RbCl Rb Mo Na

Computed at

2016-11-22 08:42:22

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: agm001574483).

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 agm001574483
data_agm001574483
_cell_length_a     6.67523
_cell_length_b     5.12248
_cell_length_c     6.67523
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       228.25111
_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 0.50000 1.00000
  Mo1 Mo 0.00000 0.50000 0.00000 1.00000
  Rb1 Rb 0.00000 0.00000 0.50000 1.00000
  Rb2 Rb 0.50000 0.00000 0.00000 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
Get direct link