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Rb2NaCa2

Alexandria ALEX

Alex-ID: agm003001237 · Space group: P4/mbm (#127)

Basic Information

Formula
Rb2NaCa2
Alex-ID
agm003001237
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
635.26
ų
Cell a
12.4732
Å
Cell b
12.4732
Å
Cell c
4.0831
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2NaCa2
Na
2.00 · 20.0%
Ca
4.00 · 40.0%
Rb
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3262
eV/atom
Formation energy
0.3262
eV/atom
Corrected total energy
-11.2544
eV
Raw total energy
-11.2544
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9730
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_138_spg127

Decomposition

Rb Na Ca

Computed at

2017-07-15 04:25:10

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: agm003001237).

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 agm003001237
data_agm003001237
_cell_length_a     12.47323
_cell_length_b     12.47323
_cell_length_c     4.08315
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       635.26260
_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 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.50000 0.50000 0.00000 1.00000
  Ca1 Ca 0.10516 0.60516 0.50000 1.00000
  Ca2 Ca 0.60516 0.89484 0.50000 1.00000
  Ca3 Ca 0.89484 0.39484 0.50000 1.00000
  Ca4 Ca 0.39484 0.10516 0.50000 1.00000
  Rb1 Rb 0.31311 0.81311 0.00000 1.00000
  Rb2 Rb 0.81311 0.68689 0.00000 1.00000
  Rb3 Rb 0.68689 0.18689 0.00000 1.00000
  Rb4 Rb 0.18689 0.31311 0.00000 1.00000
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