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Nb3(GaIr)4

Alexandria ALEX

Alex-ID: agm009767415 · Space group: Immm (#71)

Basic Information

Formula
Nb3(GaIr)4
Alex-ID
agm009767415
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
172.38
ų
Cell a
13.9724
Å
Cell b
13.9724
Å
Cell c
13.9724
Å
α angle
168.15
°
β angle
162.07
°
γ angle
21.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3(GaIr)4
Nb
3.00 · 27.3%
Ga
4.00 · 36.4%
Ir
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0763
eV/atom
Formation energy
-0.4731
eV/atom
Corrected total energy
-82.9748
eV
Raw total energy
-82.9748
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7550
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_137_spg12

Decomposition

NbGaIr NbIr3 Ga5Ir3

Computed at

2024-04-17 18:45:20.662119

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: agm009767415).

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 agm009767415
data_agm009767415
_cell_length_a     13.97241
_cell_length_b     13.97241
_cell_length_c     13.97241
_cell_angle_alpha  168.15392
_cell_angle_beta   162.06821
_cell_angle_gamma  21.54549
_cell_volume       172.38394
_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 0.13988 0.13988 0.00000 1.00000
  Nb2 Nb 0.86012 0.86012 0.00000 1.00000
  Nb3 Nb 0.50000 0.00000 0.50000 1.00000
  Ga1 Ga 0.59256 0.59256 0.00000 1.00000
  Ga2 Ga 0.76509 0.26509 0.50000 1.00000
  Ga3 Ga 0.23491 0.73491 0.50000 1.00000
  Ga4 Ga 0.40744 0.40744 0.00000 1.00000
  Ir1 Ir 0.04891 0.54891 0.50000 1.00000
  Ir2 Ir 0.95109 0.45109 0.50000 1.00000
  Ir3 Ir 0.31581 0.31581 0.00000 1.00000
  Ir4 Ir 0.68419 0.68419 0.00000 1.00000
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