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As7Rh12

Alexandria ALEX

Alex-ID: agm005220161 · Space group: P-3 (#147)

Basic Information

Formula
As7Rh12
Alex-ID
agm005220161
Elements
2
Sites
19
Space group
P-3 (#147)
Crystal system
trigonal
Volume
283.75
ų
Cell a
9.3815
Å
Cell b
9.3815
Å
Cell c
3.7228
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
As7Rh12
As
7.00 · 36.8%
Rh
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0578
eV/atom
Formation energy
-0.4163
eV/atom
Corrected total energy
-128.6743
eV
Raw total energy
-128.6743
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.5707
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A7B12_42_spg147

Decomposition

AsRh2 As2Rh

Computed at

2023-05-07 20:28:06.731294

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: agm005220161).

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 agm005220161
data_agm005220161
_cell_length_a     9.38151
_cell_length_b     9.38151
_cell_length_c     3.72278
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       283.75456
_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
  As1 As 0.00000 0.00000 0.50589 1.00000
  As2 As 0.28472 0.83844 0.75506 1.00000
  As3 As 0.16156 0.44628 0.75506 1.00000
  As4 As 0.55372 0.71528 0.75506 1.00000
  As5 As 0.71531 0.16156 0.25912 1.00000
  As6 As 0.83844 0.55375 0.25912 1.00000
  As7 As 0.44625 0.28469 0.25912 1.00000
  Rh1 Rh 0.98803 0.75380 0.75933 1.00000
  Rh2 Rh 0.24620 0.23423 0.75933 1.00000
  Rh3 Rh 0.76577 0.01197 0.75933 1.00000
  Rh4 Rh 0.01199 0.24638 0.25455 1.00000
  Rh5 Rh 0.75362 0.76561 0.25455 1.00000
  Rh6 Rh 0.23439 0.98801 0.25455 1.00000
  Rh7 Rh 0.51535 0.13557 0.76118 1.00000
  Rh8 Rh 0.86443 0.37978 0.76118 1.00000
  Rh9 Rh 0.62022 0.48465 0.76118 1.00000
  Rh10 Rh 0.48474 0.86452 0.25313 1.00000
  Rh11 Rh 0.13548 0.62022 0.25313 1.00000
  Rh12 Rh 0.37978 0.51526 0.25313 1.00000
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