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LaNd2Ni3

Alexandria ALEX

Alex-ID: agm005678397 · Space group: Cmcm (#63)

Basic Information

Formula
LaNd2Ni3
Alex-ID
agm005678397
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
274.35
ų
Cell a
5.0821
Å
Cell b
7.8668
Å
Cell c
7.9097
Å
α angle
119.82
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNd2Ni3
La
2.00 · 16.7%
Nd
4.00 · 33.3%
Ni
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1007
eV/atom
Formation energy
-0.2707
eV/atom
Corrected total energy
-66.8966
eV
Raw total energy
-66.8966
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
9.8921
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C3_2327_spg63

Decomposition

Nd3Ni NdNi La3Ni4

Computed at

2023-08-23 08:53:24.030126

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: agm005678397).

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 agm005678397
data_agm005678397
_cell_length_a     5.08206
_cell_length_b     7.86679
_cell_length_c     7.90974
_cell_angle_alpha  119.82053
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       274.35493
_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 0.17428 0.00000 1.00000
  La2 La 0.75000 0.82572 1.00000 1.00000
  Nd1 Nd 0.75000 0.50653 0.34018 1.00000
  Nd2 Nd 0.25000 0.49347 0.65982 1.00000
  Nd3 Nd 0.25000 0.83365 0.34018 1.00000
  Nd4 Nd 0.75000 0.16635 0.65982 1.00000
  Ni1 Ni 0.00000 0.16521 0.33042 1.00000
  Ni2 Ni 0.50000 0.83479 0.66958 1.00000
  Ni3 Ni 0.00000 0.50000 0.00000 1.00000
  Ni4 Ni 0.50000 0.50000 0.00000 1.00000
  Ni5 Ni 0.00000 0.83479 0.66958 1.00000
  Ni6 Ni 0.50000 0.16521 0.33042 1.00000
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