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Nb6Ir3Pt2Rh

Alexandria ALEX

Alex-ID: agm033555944 · Space group: Immm (#71)

Basic Information

Formula
Nb6Ir3Pt2Rh
Alex-ID
agm033555944
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
194.91
ų
Cell a
7.5376
Å
Cell b
7.5376
Å
Cell c
7.5376
Å
α angle
149.00
°
β angle
116.21
°
γ angle
72.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb6Ir3Pt2Rh
Nb
6.00 · 50.0%
Ir
3.00 · 25.0%
Pt
2.00 · 16.7%
Rh
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0115
eV/atom
Formation energy
-0.5522
eV/atom
Corrected total energy
-113.1551
eV
Raw total energy
-113.1551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
10.7974
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_319_spg12

Decomposition

Nb2IrPt Nb2Ir Nb3Ir2Pt NbRh3

Computed at

2024-09-30 14:57:00.570326

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: agm033555944).

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 agm033555944
data_agm033555944
_cell_length_a     7.53760
_cell_length_b     7.53760
_cell_length_c     7.53760
_cell_angle_alpha  149.00122
_cell_angle_beta   116.21296
_cell_angle_gamma  72.60923
_cell_volume       194.90729
_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
  Nb1 Nb 0.91846 0.16567 0.75279 1.00000
  Nb2 Nb 0.58713 0.83433 0.75279 1.00000
  Nb3 Nb 0.08154 0.83433 0.24721 1.00000
  Nb4 Nb 0.24541 0.50000 0.74541 1.00000
  Nb5 Nb 0.75459 0.50000 0.25459 1.00000
  Nb6 Nb 0.41287 0.16567 0.24721 1.00000
  Ir1 Ir 0.50000 0.00000 0.50000 1.00000
  Ir2 Ir 0.16807 0.66807 0.50000 1.00000
  Ir3 Ir 0.83193 0.33193 0.50000 1.00000
  Pt1 Pt 0.66526 0.66526 0.00000 1.00000
  Pt2 Pt 0.33474 0.33474 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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