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La3Nd2

Alexandria ALEX

Alex-ID: agm014149095 · Space group: P-3m1 (#164)

Basic Information

Formula
La3Nd2
Alex-ID
agm014149095
Elements
2
Sites
5
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
180.75
ų
Cell a
3.7273
Å
Cell b
3.7273
Å
Cell c
15.0224
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Nd2
La
3.00 · 60.0%
Nd
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0126
eV/atom
Formation energy
0.0054
eV/atom
Corrected total energy
-24.3001
eV
Raw total energy
-24.3001
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4943
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_642_spg164

Decomposition

La2Nd LaNd

Computed at

2025-01-15 00:51:27

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: agm014149095).

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 agm014149095
data_agm014149095
_cell_length_a     3.72734
_cell_length_b     3.72734
_cell_length_c     15.02244
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       180.74659
_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 0.00000 0.00000 0.50000 1.00000
  La2 La 0.66667 0.33333 0.70178 1.00000
  La3 La 0.33333 0.66667 0.29822 1.00000
  Nd1 Nd 0.33333 0.66667 0.90214 1.00000
  Nd2 Nd 0.66667 0.33333 0.09786 1.00000
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