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Nd3Ga3Ir

Alexandria ALEX

Alex-ID: agm005941376 · Space group: C2/m (#12)

Basic Information

Formula
Nd3Ga3Ir
Alex-ID
agm005941376
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
337.27
ų
Cell a
4.2985
Å
Cell b
6.0113
Å
Cell c
14.1740
Å
α angle
83.21
°
β angle
81.28
°
γ angle
69.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Ga3Ir
Nd
6.00 · 42.9%
Ga
6.00 · 42.9%
Ir
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0296
eV/atom
Formation energy
-0.6530
eV/atom
Corrected total energy
-73.6747
eV
Raw total energy
-73.6747
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
12.6941
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_609_spg12

Decomposition

Nd3(GaIr)2 NdGa NdGa2

Computed at

2023-08-05 05:47:26.202616

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: agm005941376).

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 agm005941376
data_agm005941376
_cell_length_a     4.29846
_cell_length_b     6.01128
_cell_length_c     14.17397
_cell_angle_alpha  83.21080
_cell_angle_beta   81.27848
_cell_angle_gamma  69.05126
_cell_volume       337.26733
_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 0.52361 0.33718 0.61560 1.00000
  Nd2 Nd 0.47639 0.66282 0.38440 1.00000
  Nd3 Nd 0.26367 0.23436 0.23830 1.00000
  Nd4 Nd 0.73633 0.76564 0.76170 1.00000
  Nd5 Nd 0.38719 0.30436 0.92126 1.00000
  Nd6 Nd 0.61281 0.69564 0.07874 1.00000
  Ga1 Ga 0.84324 0.77690 0.53663 1.00000
  Ga2 Ga 0.15676 0.22310 0.46337 1.00000
  Ga3 Ga 0.10215 0.87029 0.92541 1.00000
  Ga4 Ga 0.89785 0.12971 0.07459 1.00000
  Ga5 Ga 0.97087 0.82628 0.23198 1.00000
  Ga6 Ga 0.02913 0.17372 0.76802 1.00000
  Ir1 Ir 0.76314 0.08822 0.38550 1.00000
  Ir2 Ir 0.23686 0.91178 0.61450 1.00000
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