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AsRh5

Alexandria ALEX

Alex-ID: agm002136369 · Space group: C2/m (#12)

Basic Information

Formula
AsRh5
Alex-ID
agm002136369
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
173.12
ų
Cell a
4.7295
Å
Cell b
4.7295
Å
Cell c
8.2677
Å
α angle
94.50
°
β angle
94.50
°
γ angle
109.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AsRh5
As
2.00 · 16.7%
Rh
10.00 · 83.3%

Energy & Stability

Energy above hull
0.1143
eV/atom
Formation energy
-0.1206
eV/atom
Corrected total energy
-84.2604
eV
Raw total energy
-84.2604
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
14.7644
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB5_44_spg67

Decomposition

AsRh2 Rh

Computed at

2018-06-10 20:29:00

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: agm002136369).

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 agm002136369
data_agm002136369
_cell_length_a     4.72947
_cell_length_b     4.72947
_cell_length_c     8.26772
_cell_angle_alpha  94.49983
_cell_angle_beta   94.49983
_cell_angle_gamma  109.12656
_cell_volume       173.11544
_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 0.25236 0.20672 0.70398 1.00000
  As2 As 0.79327 0.74762 0.29602 1.00000
  Rh1 Rh 0.23401 0.70448 0.82982 1.00000
  Rh2 Rh 0.29550 0.76597 0.17018 1.00000
  Rh3 Rh 0.75011 0.18838 0.82981 1.00000
  Rh4 Rh 0.81160 0.24987 0.17019 1.00000
  Rh5 Rh 0.67933 0.63359 0.65014 1.00000
  Rh6 Rh 0.36639 0.32066 0.34986 1.00000
  Rh7 Rh 0.76863 0.72301 0.98699 1.00000
  Rh8 Rh 0.27698 0.23135 0.01301 1.00000
  Rh9 Rh 0.83377 0.16622 0.50000 1.00000
  Rh10 Rh 0.21187 0.78812 0.50000 1.00000
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