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AsRh8

Alexandria ALEX

Alex-ID: agm005502176 · Space group: I4/mmm (#139)

Basic Information

Formula
AsRh8
Alex-ID
agm005502176
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
128.76
ų
Cell a
6.0711
Å
Cell b
6.0711
Å
Cell c
6.0711
Å
α angle
95.90
°
β angle
95.90
°
γ angle
142.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AsRh8
As
1.00 · 11.1%
Rh
8.00 · 88.9%

Energy & Stability

Energy above hull
0.1660
eV/atom
Formation energy
0.0094
eV/atom
Corrected total energy
-63.3768
eV
Raw total energy
-63.3768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.5667
Total magnetisation
-0.0070
μB

Additional Information

Prototype ID

AB8_5_spg139

Decomposition

AsRh2 Rh

Computed at

2023-03-19 11:55:43.579628

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: agm005502176).

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 agm005502176
data_agm005502176
_cell_length_a     6.07105
_cell_length_b     6.07105
_cell_length_c     6.07105
_cell_angle_alpha  95.90313
_cell_angle_beta   95.90313
_cell_angle_gamma  142.58977
_cell_volume       128.76084
_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
  Rh1 Rh 0.66758 0.33242 0.00000 1.00000
  Rh2 Rh 0.33242 0.66758 0.00000 1.00000
  Rh3 Rh 0.00000 0.66729 0.66729 1.00000
  Rh4 Rh 0.33242 0.33242 0.66484 1.00000
  Rh5 Rh 0.66729 0.00000 0.66729 1.00000
  Rh6 Rh 0.66758 0.66758 0.33516 1.00000
  Rh7 Rh 0.00000 0.33271 0.33271 1.00000
  Rh8 Rh 0.33271 0.00000 0.33271 1.00000
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