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In2As2HRh2

Alexandria ALEX

Alex-ID: agm006498567 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
In2As2HRh2
Alex-ID
agm006498567
Elements
4
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
126.73
ų
Cell a
4.8197
Å
Cell b
4.6245
Å
Cell c
7.0093
Å
α angle
109.58
°
β angle
105.55
°
γ angle
108.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2As2HRh2
In
2.00 · 28.6%
As
2.00 · 28.6%
H
1.00 · 14.3%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1514
eV/atom
Formation energy
-0.2098
eV/atom
Corrected total energy
-34.2499
eV
Raw total energy
-34.2499
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1098
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

AsH9 In3Rh In5Rh4 As2Rh

Computed at

2024-03-01 03:04:57.580970

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: agm006498567).

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 agm006498567
data_agm006498567
_cell_length_a     4.81973
_cell_length_b     4.62446
_cell_length_c     7.00934
_cell_angle_alpha  109.57683
_cell_angle_beta   105.55283
_cell_angle_gamma  108.50754
_cell_volume       126.73208
_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 0.82720 0.88525 0.58603 1.00000
  In2 In 0.31571 0.11475 0.41396 1.00000
  As1 As 0.71874 0.31996 0.09467 1.00000
  As2 As 0.42410 0.68006 0.90531 1.00000
  H1 H 0.07141 0.99999 0.00005 1.00000
  Rh1 Rh 0.85933 0.54022 0.83341 1.00000
  Rh2 Rh 0.28351 0.45978 0.16657 1.00000
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