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RbNa2InAu2

Alexandria ALEX

Alex-ID: agm004739628 · Space group: Pmc2_1 (#26)

Basic Information

Formula
RbNa2InAu2
Alex-ID
agm004739628
Elements
4
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
347.38
ų
Cell a
4.9598
Å
Cell b
8.1001
Å
Cell c
8.6469
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNa2InAu2
Rb
2.00 · 16.7%
Na
4.00 · 33.3%
In
2.00 · 16.7%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0552
eV/atom
Formation energy
-0.2381
eV/atom
Corrected total energy
-28.7172
eV
Raw total energy
-28.7172
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0319
eV
DOS at Fermi level
3.8895
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_282_spg26

Decomposition

Na3(InAu)2 Na2Au Rb5Au3 RbAu

Computed at

2022-07-11 10:43:46.060884

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: agm004739628).

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 agm004739628
data_agm004739628
_cell_length_a     4.95980
_cell_length_b     8.10007
_cell_length_c     8.64686
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       347.38495
_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 0.00192 0.41769 1.00000
  Rb2 Rb 0.00000 0.50192 0.58231 1.00000
  Na1 Na 0.50000 0.02093 0.06539 1.00000
  Na2 Na 0.00000 0.35417 0.16728 1.00000
  Na3 Na 0.50000 0.52093 0.93461 1.00000
  Na4 Na 0.00000 0.85417 0.83272 1.00000
  In1 In 0.50000 0.15447 0.70344 1.00000
  In2 In 0.50000 0.65447 0.29656 1.00000
  Au1 Au 0.00000 0.21063 0.85672 1.00000
  Au2 Au 0.50000 0.30348 0.38338 1.00000
  Au3 Au 0.00000 0.71063 0.14328 1.00000
  Au4 Au 0.50000 0.80348 0.61662 1.00000
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