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InAsRh2

Alexandria ALEX

Alex-ID: agm005749751 · Space group: P2_1/c (#14)

Basic Information

Formula
InAsRh2
Alex-ID
agm005749751
Elements
3
Sites
16
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
278.18
ų
Cell a
5.7818
Å
Cell b
6.4374
Å
Cell c
7.4740
Å
α angle
90.00
°
β angle
89.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InAsRh2
In
4.00 · 25.0%
As
4.00 · 25.0%
Rh
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4622
eV/atom
Corrected total energy
-95.9204
eV
Raw total energy
-95.9204
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0490
eV
DOS at Fermi level
7.2433
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_625_spg14

Decomposition

InAsRh2

Computed at

2023-07-11 19:33:30.322895

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: agm005749751).

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 agm005749751
data_agm005749751
_cell_length_a     5.78184
_cell_length_b     6.43742
_cell_length_c     7.47404
_cell_angle_alpha  90.00000
_cell_angle_beta   89.97177
_cell_angle_gamma  89.99998
_cell_volume       278.18478
_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
  In1 In 0.21157 0.39065 0.11133 1.00000
  In2 In 0.28843 0.89065 0.88867 1.00000
  In3 In 0.71157 0.10935 0.11133 1.00000
  In4 In 0.78843 0.60935 0.88867 1.00000
  As1 As 0.69969 0.05500 0.62477 1.00000
  As2 As 0.19969 0.44500 0.62477 1.00000
  As3 As 0.30031 0.94500 0.37523 1.00000
  As4 As 0.80031 0.55500 0.37523 1.00000
  Rh1 Rh 0.50967 0.71281 0.17923 1.00000
  Rh2 Rh 0.00967 0.78719 0.17923 1.00000
  Rh3 Rh 0.98880 0.20923 0.41192 1.00000
  Rh4 Rh 0.99033 0.21281 0.82077 1.00000
  Rh5 Rh 0.01120 0.79077 0.58808 1.00000
  Rh6 Rh 0.51120 0.70923 0.58808 1.00000
  Rh7 Rh 0.49033 0.28719 0.82077 1.00000
  Rh8 Rh 0.48880 0.29077 0.41192 1.00000
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