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HEAS Data Platform · Materials Science Database

Ni3Ir6Rh

Alexandria ALEX

Alex-ID: agm005995754 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Ni3Ir6Rh
Alex-ID
agm005995754
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
274.69
ų
Cell a
2.6998
Å
Cell b
9.7823
Å
Cell c
10.5942
Å
α angle
100.96
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni3Ir6Rh
Ni
6.00 · 30.0%
Ir
12.00 · 60.0%
Rh
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1387
eV/atom
Formation energy
0.1102
eV/atom
Corrected total energy
-153.5349
eV
Raw total energy
-153.5349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
30.0856
Total magnetisation
0.0851
μB

Additional Information

Prototype ID

AB3C6_705_spg11

Decomposition

Ir8Rh Ir5Rh2 NiIr

Computed at

2023-09-18 21:15:41

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: agm005995754).

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 agm005995754
data_agm005995754
_cell_length_a     2.69982
_cell_length_b     9.78232
_cell_length_c     10.59421
_cell_angle_alpha  100.96101
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       274.69365
_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
  Ni1 Ni 0.75000 0.41795 0.90286 1.00000
  Ni2 Ni 0.25000 0.58205 0.09714 1.00000
  Ni3 Ni 0.75000 0.62639 0.50370 1.00000
  Ni4 Ni 0.25000 0.37361 0.49630 1.00000
  Ni5 Ni 0.75000 0.07452 0.09277 1.00000
  Ni6 Ni 0.25000 0.92548 0.90723 1.00000
  Ir1 Ir 0.75000 0.49811 0.68707 1.00000
  Ir2 Ir 0.25000 0.50189 0.31293 1.00000
  Ir3 Ir 0.75000 0.80848 0.07449 1.00000
  Ir4 Ir 0.25000 0.19152 0.92551 1.00000
  Ir5 Ir 0.75000 0.34721 0.11978 1.00000
  Ir6 Ir 0.25000 0.65279 0.88022 1.00000
  Ir7 Ir 0.75000 0.73122 0.30344 1.00000
  Ir8 Ir 0.25000 0.26878 0.69656 1.00000
  Ir9 Ir 0.75000 0.12606 0.48442 1.00000
  Ir10 Ir 0.25000 0.87394 0.51558 1.00000
  Ir11 Ir 0.75000 0.77587 0.71600 1.00000
  Ir12 Ir 0.25000 0.22413 0.28400 1.00000
  Rh1 Rh 0.75000 0.04019 0.72060 1.00000
  Rh2 Rh 0.25000 0.95981 0.27940 1.00000
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