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In3PdRh2

Alexandria ALEX

Alex-ID: agm034867945 · Space group: Cmmm (#65)

Basic Information

Formula
In3PdRh2
Alex-ID
agm034867945
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
103.64
ų
Cell a
7.4285
Å
Cell b
7.4285
Å
Cell c
3.1384
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In3PdRh2
In
3.00 · 50.0%
Pd
1.00 · 16.7%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0152
eV/atom
Formation energy
-0.4205
eV/atom
Corrected total energy
-30.7277
eV
Raw total energy
-30.7277
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4818
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_871_spg71

Decomposition

InPd InRh

Computed at

2025-04-15 08:27:45

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: agm034867945).

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 agm034867945
data_agm034867945
_cell_length_a     7.42853
_cell_length_b     7.42853
_cell_length_c     3.13837
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.24367
_cell_volume       103.63616
_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 0.50000 0.50000 0.00000 1.00000
  In2 In 0.17021 0.82979 0.00000 1.00000
  In3 In 0.82979 0.17021 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.66318 0.33682 0.50000 1.00000
  Rh2 Rh 0.33682 0.66318 0.50000 1.00000
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