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AsRh

Alexandria ALEX

Alex-ID: agm005498545 · Space group: P6_3/mmc (#194)

Basic Information

Formula
AsRh
Alex-ID
agm005498545
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
146.31
ų
Cell a
4.2922
Å
Cell b
4.2922
Å
Cell c
9.1703
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AsRh
As
4.00 · 50.0%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.7251
eV/atom
Formation energy
0.2348
eV/atom
Corrected total energy
-46.1257
eV
Raw total energy
-46.1257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
5.3572
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_61_spg194

Decomposition

AsRh2 As2Rh

Computed at

2023-03-18 08:31:35.357554

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: agm005498545).

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 agm005498545
data_agm005498545
_cell_length_a     4.29216
_cell_length_b     4.29216
_cell_length_c     9.17032
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       146.30768
_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 0.33333 0.66667 0.10785 1.00000
  As2 As 0.66667 0.33333 0.60785 1.00000
  As3 As 0.66667 0.33333 0.89215 1.00000
  As4 As 0.33333 0.66667 0.39215 1.00000
  Rh1 Rh 0.00000 0.00000 0.25000 1.00000
  Rh2 Rh 0.00000 0.00000 0.75000 1.00000
  Rh3 Rh 0.33333 0.66667 0.75000 1.00000
  Rh4 Rh 0.66667 0.33333 0.25000 1.00000
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