Navigation

HEAS Data Platform · Materials Science Database

Nb3IrRh2

Alexandria ALEX

Alex-ID: agm033994945 · Space group: C2/m (#12)

Basic Information

Formula
Nb3IrRh2
Alex-ID
agm033994945
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
192.92
ų
Cell a
4.8307
Å
Cell b
4.8307
Å
Cell c
11.2173
Å
α angle
75.40
°
β angle
104.60
°
γ angle
129.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3IrRh2
Nb
6.00 · 50.0%
Ir
2.00 · 16.7%
Rh
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0183
eV/atom
Formation energy
-0.4638
eV/atom
Corrected total energy
-113.1119
eV
Raw total energy
-113.1119
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
10.2065
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2588_spg12

Decomposition

Nb2Ir Nb3Ir NbRh3

Computed at

2025-03-29 13:41:25

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: agm033994945).

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 agm033994945
data_agm033994945
_cell_length_a     4.83070
_cell_length_b     4.83070
_cell_length_c     11.21731
_cell_angle_alpha  75.40384
_cell_angle_beta   104.59616
_cell_angle_gamma  129.89020
_cell_volume       192.91696
_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 0.33339 0.66661 0.08354 1.00000
  Nb2 Nb 0.66544 0.33456 0.41608 1.00000
  Nb3 Nb 0.00100 0.99900 0.75053 1.00000
  Nb4 Nb 0.99900 0.00100 0.24947 1.00000
  Nb5 Nb 0.33456 0.66544 0.58392 1.00000
  Nb6 Nb 0.66661 0.33339 0.91646 1.00000
  Ir1 Ir 0.33327 0.66673 0.83330 1.00000
  Ir2 Ir 0.66673 0.33327 0.16670 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.33261 0.66739 0.33449 1.00000
  Rh3 Rh 0.66739 0.33261 0.66551 1.00000
  Rh4 Rh 0.00000 0.00000 0.50000 1.00000
Get direct link