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Hf3Ir2Rh

Alexandria ALEX

Alex-ID: agm077735362 · Space group: Immm (#71)

Basic Information

Formula
Hf3Ir2Rh
Alex-ID
agm077735362
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
217.26
ų
Cell a
3.3281
Å
Cell b
4.3059
Å
Cell c
15.1607
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Ir2Rh
Hf
6.00 · 50.0%
Ir
4.00 · 33.3%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9766
eV/atom
Corrected total energy
-121.5870
eV
Raw total energy
-121.5870
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5659
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_122_spg139

Decomposition

Hf3Ir2Rh

Computed at

2025-01-10 03:01:11

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: agm077735362).

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 agm077735362
data_agm077735362
_cell_length_a     3.32810
_cell_length_b     4.30589
_cell_length_c     15.16075
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       217.26028
_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
  Hf1 Hf 0.74955 0.00000 0.67728 1.00000
  Hf2 Hf 0.74955 0.00000 0.32272 1.00000
  Hf3 Hf 0.25045 0.50000 0.82272 1.00000
  Hf4 Hf 0.25045 0.50000 0.17728 1.00000
  Hf5 Hf 0.25078 0.00000 0.00000 1.00000
  Hf6 Hf 0.74922 0.50000 0.50000 1.00000
  Ir1 Ir 0.75043 0.00000 0.85658 1.00000
  Ir2 Ir 0.75043 0.00000 0.14342 1.00000
  Ir3 Ir 0.24957 0.50000 0.64342 1.00000
  Ir4 Ir 0.24957 0.50000 0.35658 1.00000
  Rh1 Rh 0.24907 0.00000 0.50000 1.00000
  Rh2 Rh 0.75093 0.50000 0.00000 1.00000
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