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Nb3IrOs3

Alexandria ALEX

Alex-ID: agm005992604 · Space group: Cmmm (#65)

Basic Information

Formula
Nb3IrOs3
Alex-ID
agm005992604
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
238.86
ų
Cell a
6.1410
Å
Cell b
6.1410
Å
Cell c
6.3342
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3IrOs3
Nb
6.00 · 42.9%
Ir
2.00 · 14.3%
Os
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2946
eV/atom
Formation energy
0.0176
eV/atom
Corrected total energy
-145.2731
eV
Raw total energy
-145.2731
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
5.7308
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

Nb3Os2 NbIr3 Os

Computed at

2023-08-06 09:05:40.090632

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: agm005992604).

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 agm005992604
data_agm005992604
_cell_length_a     6.14096
_cell_length_b     6.14096
_cell_length_c     6.33420
_cell_angle_alpha  90.00021
_cell_angle_beta   90.00021
_cell_angle_gamma  90.45663
_cell_volume       238.86422
_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 0.99999 0.99999 0.74857 1.00000
  Nb2 Nb 0.50000 0.00002 0.25255 1.00000
  Nb3 Nb 0.00002 0.50000 0.25255 1.00000
  Nb4 Nb 0.50000 0.99998 0.74745 1.00000
  Nb5 Nb 0.99998 0.50000 0.74745 1.00000
  Nb6 Nb 0.00001 0.00001 0.25143 1.00000
  Ir1 Ir 0.26697 0.26697 0.99998 1.00000
  Ir2 Ir 0.73303 0.73303 0.00002 1.00000
  Os1 Os 0.26124 0.26124 0.50002 1.00000
  Os2 Os 0.26112 0.73888 0.50000 1.00000
  Os3 Os 0.73888 0.26112 0.50000 1.00000
  Os4 Os 0.26128 0.73872 1.00000 1.00000
  Os5 Os 0.73872 0.26128 0.00000 1.00000
  Os6 Os 0.73876 0.73876 0.49998 1.00000
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