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La3Nd5Ir2

Alexandria ALEX

Alex-ID: agm003344673 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
La3Nd5Ir2
Alex-ID
agm003344673
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
659.09
ų
Cell a
7.1288
Å
Cell b
10.2794
Å
Cell c
10.2794
Å
α angle
77.77
°
β angle
69.71
°
γ angle
69.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Nd5Ir2
La
6.00 · 30.0%
Nd
10.00 · 50.0%
Ir
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1860
eV/atom
Formation energy
-0.1935
eV/atom
Corrected total energy
-116.6018
eV
Raw total energy
-116.6018
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
24.3617
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_67_spg72

Decomposition

LaNd2Ir La7Ir3 Nd

Computed at

2022-01-30 22:19:42.622568

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: agm003344673).

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 agm003344673
data_agm003344673
_cell_length_a     7.12877
_cell_length_b     10.27941
_cell_length_c     10.27941
_cell_angle_alpha  77.76621
_cell_angle_beta   69.71136
_cell_angle_gamma  69.71133
_cell_volume       659.09345
_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
  La1 La 0.25000 0.00000 0.00000 1.00000
  La2 La 0.75000 0.00000 0.00000 1.00000
  La3 La 0.31793 0.43069 0.93345 1.00000
  La4 La 0.68207 0.56931 0.06655 1.00000
  La5 La 0.81793 0.93345 0.43069 1.00000
  La6 La 0.18207 0.06655 0.56931 1.00000
  Nd1 Nd 0.25000 0.50000 0.50000 1.00000
  Nd2 Nd 0.75000 0.50000 0.50000 1.00000
  Nd3 Nd 0.51679 0.73321 0.73321 1.00000
  Nd4 Nd 0.98321 0.26679 0.26679 1.00000
  Nd5 Nd 0.48321 0.26679 0.26679 1.00000
  Nd6 Nd 0.01679 0.73321 0.73321 1.00000
  Nd7 Nd 0.06617 0.63933 0.22833 1.00000
  Nd8 Nd 0.93383 0.36067 0.77167 1.00000
  Nd9 Nd 0.56617 0.22833 0.63933 1.00000
  Nd10 Nd 0.43383 0.77167 0.36067 1.00000
  Ir1 Ir 0.15063 0.74281 0.95593 1.00000
  Ir2 Ir 0.84937 0.25719 0.04407 1.00000
  Ir3 Ir 0.65063 0.95593 0.74281 1.00000
  Ir4 Ir 0.34937 0.04407 0.25719 1.00000
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