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Nb4GaIr5

Alexandria ALEX

Alex-ID: agm006116830 · Space group: Pmmm (#47)

Basic Information

Formula
Nb4GaIr5
Alex-ID
agm006116830
Elements
3
Sites
10
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
159.19
ų
Cell a
3.8482
Å
Cell b
2.8762
Å
Cell c
14.3827
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb4GaIr5
Nb
4.00 · 40.0%
Ga
1.00 · 10.0%
Ir
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0588
eV/atom
Formation energy
-0.4908
eV/atom
Corrected total energy
-92.5213
eV
Raw total energy
-92.5213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
9.0088
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_447_spg47

Decomposition

NbGaIr NbIr3 NbIr

Computed at

2023-10-11 01:51:58

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: agm006116830).

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 agm006116830
data_agm006116830
_cell_length_a     3.84820
_cell_length_b     2.87622
_cell_length_c     14.38266
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       159.19150
_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 0.00000 0.19747 1.00000
  Nb2 Nb 0.00000 0.00000 0.40098 1.00000
  Nb3 Nb 0.00000 0.00000 0.59902 1.00000
  Nb4 Nb 0.00000 0.00000 0.80253 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.50000 0.50000 0.09586 1.00000
  Ir2 Ir 0.50000 0.50000 0.29911 1.00000
  Ir3 Ir 0.50000 0.50000 0.50000 1.00000
  Ir4 Ir 0.50000 0.50000 0.70089 1.00000
  Ir5 Ir 0.50000 0.50000 0.90414 1.00000
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