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La(NdSb)3

Alexandria ALEX

Alex-ID: agm003547201 · Space group: R-3 (#148)

Basic Information

Formula
La(NdSb)3
Alex-ID
agm003547201
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
485.60
ų
Cell a
9.4153
Å
Cell b
9.4153
Å
Cell c
8.3402
Å
α angle
55.64
°
β angle
55.64
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(NdSb)3
La
2.00 · 14.3%
Nd
6.00 · 42.9%
Sb
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1228
eV/atom
Formation energy
-0.9643
eV/atom
Corrected total energy
-76.7238
eV
Raw total energy
-76.7238
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_300_spg148

Decomposition

La5NdSb6 LaNd3Sb4 Nd5Sb3

Computed at

2022-04-04 06:41:30.315184

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: agm003547201).

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 agm003547201
data_agm003547201
_cell_length_a     9.41527
_cell_length_b     9.41527
_cell_length_c     8.34017
_cell_angle_alpha  55.63567
_cell_angle_beta   55.63567
_cell_angle_gamma  60.00000
_cell_volume       485.59783
_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 0.33351 0.33351 0.99947 1.00000
  La2 La 0.66649 0.66649 0.00053 1.00000
  Nd1 Nd 0.35508 0.81555 0.73666 1.00000
  Nd2 Nd 0.81555 0.09271 0.73666 1.00000
  Nd3 Nd 0.09271 0.35508 0.73666 1.00000
  Nd4 Nd 0.90729 0.64492 0.26334 1.00000
  Nd5 Nd 0.18445 0.90729 0.26334 1.00000
  Nd6 Nd 0.64492 0.18445 0.26334 1.00000
  Sb1 Sb 0.29542 0.54107 0.23776 1.00000
  Sb2 Sb 0.92575 0.29542 0.23776 1.00000
  Sb3 Sb 0.54107 0.92575 0.23776 1.00000
  Sb4 Sb 0.45893 0.07425 0.76224 1.00000
  Sb5 Sb 0.07425 0.70458 0.76224 1.00000
  Sb6 Sb 0.70458 0.45893 0.76224 1.00000
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