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Na8RhAu4

Alexandria ALEX

Alex-ID: agm098008203 · Space group: Pm (#6)

Basic Information

Formula
Na8RhAu4
Alex-ID
agm098008203
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
316.68
ų
Cell a
4.5363
Å
Cell b
10.3884
Å
Cell c
9.4292
Å
α angle
45.45
°
β angle
90.00
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na8RhAu4
Na
8.00 · 61.5%
Rh
1.00 · 7.7%
Au
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1248
eV/atom
Formation energy
-0.1356
eV/atom
Corrected total energy
-32.7764
eV
Raw total energy
-32.7764
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6336
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1382_spg1

Decomposition

Na2Au Rh

Computed at

2025-06-22 06:12:58

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: agm098008203).

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 agm098008203
data_agm098008203
_cell_length_a     4.53633
_cell_length_b     10.38845
_cell_length_c     9.42916
_cell_angle_alpha  45.45283
_cell_angle_beta   89.99941
_cell_angle_gamma  90.00620
_cell_volume       316.67846
_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 0.15394 0.19801 0.01099 1.00000
  Na2 Na 0.65373 0.59485 0.26427 1.00000
  Na3 Na 0.15393 0.63920 0.48956 1.00000
  Na4 Na 0.15393 0.21945 0.63202 1.00000
  Na5 Na 0.65396 0.90996 0.34246 1.00000
  Na6 Na 0.65422 0.24804 0.30358 1.00000
  Na7 Na 0.65370 0.57172 0.82581 1.00000
  Na8 Na 0.65376 0.88323 0.79760 1.00000
  Rh1 Rh 0.65386 0.02748 0.96549 1.00000
  Au1 Au 0.15382 0.85747 0.04968 1.00000
  Au2 Au 0.15360 0.58283 0.04253 1.00000
  Au3 Au 0.65381 0.38160 0.69763 1.00000
  Au4 Au 0.15373 0.88615 0.57837 1.00000
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