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La4Nd3Ni2

Alexandria ALEX

Alex-ID: agm005651726 · Space group: C2/m (#12)

Basic Information

Formula
La4Nd3Ni2
Alex-ID
agm005651726
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
283.07
ų
Cell a
5.3667
Å
Cell b
6.4989
Å
Cell c
10.5433
Å
α angle
57.76
°
β angle
75.23
°
γ angle
65.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Nd3Ni2
La
4.00 · 44.4%
Nd
3.00 · 33.3%
Ni
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1215
eV/atom
Formation energy
-0.0761
eV/atom
Corrected total energy
-46.2799
eV
Raw total energy
-46.2799
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5469
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1199_spg12

Decomposition

La3Nd5 La3Ni4 LaNd

Computed at

2023-06-27 18:20:29.494705

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: agm005651726).

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 agm005651726
data_agm005651726
_cell_length_a     5.36665
_cell_length_b     6.49892
_cell_length_c     10.54334
_cell_angle_alpha  57.76385
_cell_angle_beta   75.22719
_cell_angle_gamma  65.64708
_cell_volume       283.07377
_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 0.28291 0.28585 0.14747 1.00000
  La2 La 0.71709 0.71415 0.85253 1.00000
  La3 La 0.14026 0.15685 0.56417 1.00000
  La4 La 0.85974 0.84315 0.43583 1.00000
  Nd1 Nd 0.42688 0.38147 0.76552 1.00000
  Nd2 Nd 0.00000 0.00000 0.00000 1.00000
  Nd3 Nd 0.57312 0.61853 0.23448 1.00000
  Ni1 Ni 0.39302 0.75193 0.45971 1.00000
  Ni2 Ni 0.60698 0.24807 0.54029 1.00000
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