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Nd5Ga5Ir2

Alexandria ALEX

Alex-ID: agm005666586 · Space group: C2/m (#12)

Basic Information

Formula
Nd5Ga5Ir2
Alex-ID
agm005666586
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
289.49
ų
Cell a
4.4550
Å
Cell b
7.9791
Å
Cell c
8.7809
Å
α angle
88.82
°
β angle
75.31
°
γ angle
73.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Ga5Ir2
Nd
5.00 · 41.7%
Ga
5.00 · 41.7%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0783
eV/atom
Formation energy
-0.6177
eV/atom
Corrected total energy
-64.1425
eV
Raw total energy
-64.1425
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0342
eV
DOS at Fermi level
9.9800
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_26_spg12

Decomposition

Nd3(GaIr)2 NdGa NdGa2

Computed at

2023-06-18 23:29:19.094736

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: agm005666586).

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 agm005666586
data_agm005666586
_cell_length_a     4.45497
_cell_length_b     7.97913
_cell_length_c     8.78093
_cell_angle_alpha  88.82453
_cell_angle_beta   75.30506
_cell_angle_gamma  73.78971
_cell_volume       289.49474
_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 0.50000 0.50000 1.00000
  Nd2 Nd 0.69336 0.68955 0.92372 1.00000
  Nd3 Nd 0.36727 0.93200 0.33346 1.00000
  Nd4 Nd 0.63273 0.06800 0.66654 1.00000
  Nd5 Nd 0.30664 0.31045 0.07628 1.00000
  Ga1 Ga 0.71909 0.22963 0.33219 1.00000
  Ga2 Ga 0.94592 0.29605 0.81211 1.00000
  Ga3 Ga 0.05408 0.70395 0.18789 1.00000
  Ga4 Ga 0.28091 0.77037 0.66781 1.00000
  Ga5 Ga 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.39181 0.45337 0.76300 1.00000
  Ir2 Ir 0.60819 0.54663 0.23700 1.00000
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