Nb5(IrRh2)2

Alexandria ALEX

Alex-ID: agm005673216 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula

Nb5(IrRh2)2

Alex-ID

agm005673216

Elements

Sites

Space group

Pbam (#55)

Crystal system

orthorhombic

Volume

363.86

Å³

Cell a

3.7012

Cell b

6.4551

Cell c

15.2296

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Nb5(IrRh2)2

10.00 · 45.5%

4.00 · 18.2%

8.00 · 36.4%

Energy & Stability

Energy above hull

0.1775

eV/atom

Formation energy

-0.3213

eV/atom

Corrected total energy

-202.0213

Raw total energy

-202.0213

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

20.4562

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B4C5_653_spg55

Decomposition

NbIr Nb2Ir NbRh3

Computed at

2023-06-22 05:41:36.782989

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: agm005673216).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005673216
data_agm005673216
_cell_length_a     3.70125
_cell_length_b     6.45507
_cell_length_c     15.22956
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       363.86143
_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 0.00000 0.50000 0.00000 1.00000
  Nb2 Nb 0.00000 0.00000 0.50000 1.00000
  Nb3 Nb 0.00000 0.29019 0.19678 1.00000
  Nb4 Nb 0.00000 0.70981 0.80322 1.00000
  Nb5 Nb 0.00000 0.79019 0.30322 1.00000
  Nb6 Nb 0.00000 0.20981 0.69678 1.00000
  Nb7 Nb 0.00000 0.38182 0.41437 1.00000
  Nb8 Nb 0.00000 0.61818 0.58563 1.00000
  Nb9 Nb 0.00000 0.88182 0.08563 1.00000
  Nb10 Nb 0.00000 0.11818 0.91437 1.00000
  Ir1 Ir 0.50000 0.48833 0.29665 1.00000
  Ir2 Ir 0.50000 0.51167 0.70335 1.00000
  Ir3 Ir 0.50000 0.98833 0.20335 1.00000
  Ir4 Ir 0.50000 0.01167 0.79665 1.00000
  Rh1 Rh 0.50000 0.30121 0.54676 1.00000
  Rh2 Rh 0.50000 0.69879 0.45324 1.00000
  Rh3 Rh 0.50000 0.80121 0.95324 1.00000
  Rh4 Rh 0.50000 0.19879 0.04676 1.00000
  Rh5 Rh 0.50000 0.40820 0.87152 1.00000
  Rh6 Rh 0.50000 0.59180 0.12848 1.00000
  Rh7 Rh 0.50000 0.90820 0.62848 1.00000
  Rh8 Rh 0.50000 0.09180 0.37152 1.00000

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