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HEAS Data Platform · Materials Science Database

Ir6RhW

Alexandria ALEX

Alex-ID: agm005806547 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
Ir6RhW
Alex-ID
agm005806547
Elements
3
Sites
8
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
117.36
ų
Cell a
4.4280
Å
Cell b
5.5322
Å
Cell c
5.5322
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir6RhW
Ir
6.00 · 75.0%
Rh
1.00 · 12.5%
W
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0599
eV/atom
Formation energy
-0.1271
eV/atom
Corrected total energy
-74.4873
eV
Raw total energy
-74.4873
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1841
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

Ir8Rh Ir5Rh2 Ir3W

Computed at

2023-07-25 02:05:25.978924

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: agm005806547).

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 agm005806547
data_agm005806547
_cell_length_a     4.42798
_cell_length_b     5.53223
_cell_length_c     5.53223
_cell_angle_alpha  120.00208
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       117.36206
_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
  Ir1 Ir 0.00000 0.08054 0.41531 1.00000
  Ir2 Ir 0.00000 0.58469 0.91946 1.00000
  Ir3 Ir 0.00000 0.58460 0.41540 1.00000
  Ir4 Ir 0.50000 0.41390 0.08200 1.00000
  Ir5 Ir 0.50000 0.91800 0.58610 1.00000
  Ir6 Ir 0.50000 0.91805 0.08195 1.00000
  Rh1 Rh 0.00000 0.08332 0.91668 1.00000
  W1 W 0.50000 0.41659 0.58341 1.00000
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