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La5Nd3Ir

Alexandria ALEX

Alex-ID: agm072348906 · Space group: Pm (#6)

Basic Information

Formula
La5Nd3Ir
Alex-ID
agm072348906
Elements
3
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
307.97
ų
Cell a
4.9498
Å
Cell b
5.5346
Å
Cell c
11.3363
Å
α angle
82.60
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Nd3Ir
La
5.00 · 55.6%
Nd
3.00 · 33.3%
Ir
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0827
eV/atom
Formation energy
-0.1401
eV/atom
Corrected total energy
-49.0767
eV
Raw total energy
-49.0766
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9889
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1371_spg38

Decomposition

La3Nd5 LaNd La7Ir3

Computed at

2024-09-24 14:03:42.874580

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: agm072348906).

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 agm072348906
data_agm072348906
_cell_length_a     4.94985
_cell_length_b     5.53457
_cell_length_c     11.33628
_cell_angle_alpha  82.60064
_cell_angle_beta   89.99503
_cell_angle_gamma  90.00045
_cell_volume       307.97448
_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 0.01408 0.54117 0.57644 1.00000
  La2 La 0.51400 0.48295 0.80468 1.00000
  La3 La 0.51422 0.57687 0.33166 1.00000
  La4 La 0.01401 0.95617 0.82068 1.00000
  La5 La 0.01428 0.10224 0.34656 1.00000
  Nd1 Nd 0.51409 0.92538 0.06109 1.00000
  Nd2 Nd 0.51415 0.02654 0.58946 1.00000
  Nd3 Nd 0.01403 0.40717 0.04324 1.00000
  Ir1 Ir 0.01418 0.75429 0.19938 1.00000
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