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In2MoRh2

Alexandria ALEX

Alex-ID: agm002998005 · Space group: P4/mbm (#127)

Basic Information

Formula
In2MoRh2
Alex-ID
agm002998005
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
174.42
ų
Cell a
7.5696
Å
Cell b
7.5696
Å
Cell c
3.0440
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2MoRh2
Mo
2.00 · 20.0%
Rh
4.00 · 40.0%
In
4.00 · 40.0%

Energy & Stability

Energy above hull
0.4621
eV/atom
Formation energy
0.1355
eV/atom
Corrected total energy
-60.7918
eV
Raw total energy
-60.7918
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8184
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_10_spg127

Decomposition

Mo InRh

Computed at

2017-07-14 22:18:09

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: agm002998005).

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 agm002998005
data_agm002998005
_cell_length_a     7.56962
_cell_length_b     7.56962
_cell_length_c     3.04401
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       174.41963
_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
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.36750 0.86750 0.00000 1.00000
  Rh2 Rh 0.86750 0.63250 0.00000 1.00000
  Rh3 Rh 0.63250 0.13250 0.00000 1.00000
  Rh4 Rh 0.13250 0.36750 0.00000 1.00000
  In1 In 0.16613 0.66613 0.50000 1.00000
  In2 In 0.66613 0.83387 0.50000 1.00000
  In3 In 0.83387 0.33387 0.50000 1.00000
  In4 In 0.33387 0.16613 0.50000 1.00000
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