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AsRh2

Alexandria ALEX

Alex-ID: agm005451243 · Space group: I4_1/amd (#141)

Basic Information

Formula
AsRh2
Alex-ID
agm005451243
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
92.55
ų
Cell a
10.7196
Å
Cell b
10.7196
Å
Cell c
10.7196
Å
α angle
164.09
°
β angle
164.09
°
γ angle
22.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AsRh2
As
2.00 · 33.3%
Rh
4.00 · 66.7%

Energy & Stability

Energy above hull
0.3985
eV/atom
Formation energy
-0.0713
eV/atom
Corrected total energy
-39.1326
eV
Raw total energy
-39.1326
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
4.5243
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_62_spg141

Decomposition

AsRh2

Computed at

2023-03-18 06:09:13.105799

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: agm005451243).

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 agm005451243
data_agm005451243
_cell_length_a     10.71955
_cell_length_b     10.71955
_cell_length_c     10.71955
_cell_angle_alpha  164.08931
_cell_angle_beta   164.08931
_cell_angle_gamma  22.57463
_cell_volume       92.55245
_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 0.25000 0.75000 0.50000 1.00000
  As2 As 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.68100 0.18100 0.50000 1.00000
  Rh2 Rh 0.06900 0.06900 0.00000 1.00000
  Rh3 Rh 0.81900 0.31900 0.50000 1.00000
  Rh4 Rh 0.93100 0.93100 0.00000 1.00000
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