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CsRbNaAs

Alexandria ALEX

Alex-ID: agm005189926 · Space group: R3m (#160)

Basic Information

Formula
CsRbNaAs
Alex-ID
agm005189926
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
187.01
ų
Cell a
5.2735
Å
Cell b
5.2746
Å
Cell c
8.3390
Å
α angle
108.45
°
β angle
90.00
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRbNaAs
Cs
1.00 · 25.0%
Rb
1.00 · 25.0%
Na
1.00 · 25.0%
As
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0142
eV/atom
Formation energy
-0.3108
eV/atom
Corrected total energy
-9.0356
eV
Raw total energy
-9.0356
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0382
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_151_spg8

Decomposition

Rb2NaAs Cs2NaAs

Computed at

2022-08-07 14:42:55.536751

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: agm005189926).

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 agm005189926
data_agm005189926
_cell_length_a     5.27353
_cell_length_b     5.27458
_cell_length_c     8.33900
_cell_angle_alpha  108.44613
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99344
_cell_volume       187.00519
_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
  Cs1 Cs 0.65056 0.30112 0.59372 1.00000
  Rb1 Rb 0.82690 0.65379 0.12277 1.00000
  Na1 Na 0.41136 0.82271 0.87615 1.00000
  As1 As 0.07749 0.15498 0.87474 1.00000
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