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LaNd2Sb

Alexandria ALEX

Alex-ID: agm003618331 · Space group: Cmcm (#63)

Basic Information

Formula
LaNd2Sb
Alex-ID
agm003618331
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
268.39
ų
Cell a
4.2265
Å
Cell b
6.5584
Å
Cell c
10.2283
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNd2Sb
La
2.00 · 25.0%
Nd
4.00 · 50.0%
Sb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0774
eV/atom
Formation energy
-0.5873
eV/atom
Corrected total energy
-41.8872
eV
Raw total energy
-41.8872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
11.6460
Total magnetisation
1.1403
μB

Additional Information

Prototype ID

ABC2_747_spg63

Decomposition

Nd5Sb3 La2Sb Nd

Computed at

2022-04-15 00:12:39.309822

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: agm003618331).

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 agm003618331
data_agm003618331
_cell_length_a     4.22649
_cell_length_b     6.55844
_cell_length_c     10.22834
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.80234
_cell_volume       268.39162
_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 0.94205 0.88323 0.25000 1.00000
  La2 La 0.05795 0.11677 0.75000 1.00000
  Nd1 Nd 0.36020 0.72121 0.53982 1.00000
  Nd2 Nd 0.63980 0.27879 0.46018 1.00000
  Nd3 Nd 0.36020 0.72121 0.96018 1.00000
  Nd4 Nd 0.63980 0.27879 0.03982 1.00000
  Sb1 Sb 0.76468 0.53021 0.75000 1.00000
  Sb2 Sb 0.23532 0.46979 0.25000 1.00000
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