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CuAsRh2

Alexandria ALEX

Alex-ID: agm002822862 · Space group: I-42d (#122)

Basic Information

Formula
CuAsRh2
Alex-ID
agm002822862
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
123.79
ų
Cell a
6.8081
Å
Cell b
6.8081
Å
Cell c
5.5052
Å
α angle
51.81
°
β angle
51.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuAsRh2
As
2.00 · 25.0%
Rh
4.00 · 50.0%
Cu
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4135
eV/atom
Formation energy
0.0612
eV/atom
Corrected total energy
-46.5352
eV
Raw total energy
-46.5351
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4406
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Cu AsRh2

Computed at

2023-03-25 07:23:28.927367

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: agm002822862).

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 agm002822862
data_agm002822862
_cell_length_a     6.80809
_cell_length_b     6.80809
_cell_length_c     5.50524
_cell_angle_alpha  51.80586
_cell_angle_beta   51.80586
_cell_angle_gamma  90.00000
_cell_volume       123.78709
_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 0.00000 1.00000
  As2 As 0.75000 0.25000 0.50000 1.00000
  Rh1 Rh 0.65842 0.12500 0.25000 1.00000
  Rh2 Rh 0.09158 0.62500 0.25000 1.00000
  Rh3 Rh 0.37500 0.34158 0.75000 1.00000
  Rh4 Rh 0.87500 0.90842 0.75000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.25000 0.75000 0.50000 1.00000
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