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NaAc8Rh5

Alexandria ALEX

Alex-ID: agm006116310 · Space group: C2/m (#12)

Basic Information

Formula
NaAc8Rh5
Alex-ID
agm006116310
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
501.67
ų
Cell a
4.3657
Å
Cell b
10.5236
Å
Cell c
11.4475
Å
α angle
103.41
°
β angle
100.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAc8Rh5
Na
1.00 · 7.1%
Ac
8.00 · 57.1%
Rh
5.00 · 35.7%

Energy & Stability

Energy above hull
0.0112
eV/atom
Formation energy
-0.5625
eV/atom
Corrected total energy
-78.8194
eV
Raw total energy
-78.8194
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0163
eV
DOS at Fermi level
8.7839
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_116_spg12

Decomposition

Ac8Rh5 Na

Computed at

2023-08-11 06:55:18.863749

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: agm006116310).

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 agm006116310
data_agm006116310
_cell_length_a     4.36570
_cell_length_b     10.52358
_cell_length_c     11.44753
_cell_angle_alpha  103.40905
_cell_angle_beta   100.99265
_cell_angle_gamma  90.00000
_cell_volume       501.66888
_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 0.50006 0.50005 0.00011 1.00000
  Ac1 Ac 0.23997 0.15977 0.47994 1.00000
  Ac2 Ac 0.76000 0.84018 0.51999 1.00000
  Ac3 Ac 0.17453 0.49291 0.34906 1.00000
  Ac4 Ac 0.82552 0.50704 0.65105 1.00000
  Ac5 Ac 0.09333 0.84110 0.18667 1.00000
  Ac6 Ac 0.90663 0.15894 0.81327 1.00000
  Ac7 Ac 0.42773 0.84125 0.85547 1.00000
  Ac8 Ac 0.57225 0.15877 0.14450 1.00000
  Rh1 Rh 0.29884 0.67708 0.59767 1.00000
  Rh2 Rh 0.70120 0.32289 0.40240 1.00000
  Rh3 Rh 0.33605 0.00164 0.67209 1.00000
  Rh4 Rh 0.66389 0.99830 0.32779 1.00000
  Rh5 Rh 0.99999 0.00008 0.99999 1.00000
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