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La3Nd

Alexandria ALEX

Alex-ID: agm017443112 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
La3Nd
Alex-ID
agm017443112
Elements
2
Sites
32
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
1,166.94
ų
Cell a
7.4806
Å
Cell b
12.0345
Å
Cell c
12.9624
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Nd
La
24.00 · 75.0%
Nd
8.00 · 25.0%

Energy & Stability

Energy above hull
0.0098
eV/atom
Formation energy
0.0034
eV/atom
Corrected total energy
-156.3273
eV
Raw total energy
-156.3273
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
46.6408
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_5434_spg55

Decomposition

La2Nd La5Nd

Computed at

2024-12-05 10:33:07

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: agm017443112).

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 agm017443112
data_agm017443112
_cell_length_a     7.48062
_cell_length_b     12.03447
_cell_length_c     12.96237
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1166.94059
_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 0.50000 0.75043 0.58435 1.00000
  La2 La 0.50000 0.24957 0.41565 1.00000
  La3 La 0.50000 0.25043 0.91565 1.00000
  La4 La 0.50000 0.74957 0.08435 1.00000
  La5 La 0.24948 0.75031 0.83388 1.00000
  La6 La 0.24948 0.24969 0.16612 1.00000
  La7 La 0.75052 0.25031 0.66612 1.00000
  La8 La 0.75052 0.74969 0.33388 1.00000
  La9 La 0.75052 0.24969 0.16612 1.00000
  La10 La 0.75052 0.75031 0.83388 1.00000
  La11 La 0.24948 0.74969 0.33388 1.00000
  La12 La 0.24948 0.25031 0.66612 1.00000
  La13 La 0.50000 0.50035 0.74980 1.00000
  La14 La 0.50000 0.49965 0.25020 1.00000
  La15 La 0.50000 0.00035 0.75020 1.00000
  La16 La 0.50000 0.99965 0.24980 1.00000
  La17 La 0.00000 0.49986 0.74941 1.00000
  La18 La 0.00000 0.50014 0.25059 1.00000
  La19 La 0.00000 0.99986 0.75059 1.00000
  La20 La 0.00000 0.00014 0.24941 1.00000
  La21 La 0.24956 0.50000 0.00000 1.00000
  La22 La 0.75044 0.00000 0.50000 1.00000
  La23 La 0.75044 0.50000 0.00000 1.00000
  La24 La 0.24956 0.00000 0.50000 1.00000
  Nd1 Nd 0.00000 0.75053 0.08332 1.00000
  Nd2 Nd 0.00000 0.24947 0.91668 1.00000
  Nd3 Nd 0.00000 0.25053 0.41668 1.00000
  Nd4 Nd 0.00000 0.74947 0.58332 1.00000
  Nd5 Nd 0.24936 0.00000 0.00000 1.00000
  Nd6 Nd 0.75064 0.50000 0.50000 1.00000
  Nd7 Nd 0.75064 0.00000 0.00000 1.00000
  Nd8 Nd 0.24936 0.50000 0.50000 1.00000
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