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NdGa5NiIr2

Alexandria ALEX

Alex-ID: agm005171127 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
NdGa5NiIr2
Alex-ID
agm005171127
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
176.28
ų
Cell a
4.7833
Å
Cell b
4.7833
Å
Cell c
7.7044
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdGa5NiIr2
Nd
1.00 · 11.1%
Ga
5.00 · 55.6%
Ni
1.00 · 11.1%
Ir
2.00 · 22.2%

Energy & Stability

Energy above hull
0.4099
eV/atom
Formation energy
-0.1991
eV/atom
Corrected total energy
-45.2170
eV
Raw total energy
-45.2170
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1558
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_196_spg123

Decomposition

Ga9Ni13 Nd2Ga5Ir3 Nd2(Ga3Ir)3 Ga5Ir3

Computed at

2023-01-16 14:55:24.828048

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: agm005171127).

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 agm005171127
data_agm005171127
_cell_length_a     4.78333
_cell_length_b     4.78333
_cell_length_c     7.70440
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       176.27848
_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
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.00000 0.50000 0.17487 1.00000
  Ga2 Ga 0.50000 0.00000 0.17487 1.00000
  Ga3 Ga 0.00000 0.50000 0.82513 1.00000
  Ga4 Ga 0.50000 0.00000 0.82513 1.00000
  Ga5 Ga 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.50000 0.50000 0.20194 1.00000
  Ir2 Ir 0.50000 0.50000 0.79806 1.00000
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