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LaNd2Sb3

Alexandria ALEX

Alex-ID: agm033089340 · Space group: C2/m (#12)

Basic Information

Formula
LaNd2Sb3
Alex-ID
agm033089340
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
402.05
ų
Cell a
10.1913
Å
Cell b
10.1913
Å
Cell c
9.1188
Å
α angle
77.08
°
β angle
102.92
°
γ angle
154.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNd2Sb3
La
2.00 · 16.7%
Nd
4.00 · 33.3%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0014
eV/atom
Formation energy
-1.2163
eV/atom
Corrected total energy
-68.2747
eV
Raw total energy
-68.2747
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
1.8410
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_367_spg8

Decomposition

La5NdSb6 LaNd3Sb4

Computed at

2024-12-06 04:14:15

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: agm033089340).

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 agm033089340
data_agm033089340
_cell_length_a     10.19130
_cell_length_b     10.19130
_cell_length_c     9.11884
_cell_angle_alpha  77.07605
_cell_angle_beta   102.92395
_cell_angle_gamma  154.14229
_cell_volume       402.04591
_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 0.83384 0.16616 0.16743 1.00000
  La2 La 0.16616 0.83384 0.83257 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.83309 0.16691 0.66610 1.00000
  Nd3 Nd 0.16691 0.83309 0.33390 1.00000
  Nd4 Nd 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.33362 0.66638 0.41981 1.00000
  Sb2 Sb 0.66564 0.33436 0.08583 1.00000
  Sb3 Sb 0.66638 0.33362 0.58019 1.00000
  Sb4 Sb 0.99873 0.00127 0.74925 1.00000
  Sb5 Sb 0.00127 0.99873 0.25075 1.00000
  Sb6 Sb 0.33436 0.66564 0.91417 1.00000
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