Navigation

HEAS Data Platform · Materials Science Database

Nd(SmSb)2

Alexandria ALEX

Alex-ID: agm003389280 · Space group: I4/mmm (#139)

Basic Information

Formula
Nd(SmSb)2
Alex-ID
agm003389280
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
153.43
ų
Cell a
4.5718
Å
Cell b
4.5718
Å
Cell c
8.0200
Å
α angle
73.53
°
β angle
73.53
°
γ angle
90.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(SmSb)2
Nd
1.00 · 20.0%
Sm
2.00 · 40.0%
Sb
2.00 · 40.0%

Energy & Stability

Energy above hull
0.3291
eV/atom
Formation energy
-0.6789
eV/atom
Corrected total energy
-25.8587
eV
Raw total energy
-25.8587
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1596
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C2_472_spg12

Decomposition

Nd3SmSb4 Nd3Sm2Sb3 Sm5Sb3

Computed at

2022-02-11 20:28:44.098591

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: agm003389280).

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 agm003389280
data_agm003389280
_cell_length_a     4.57185
_cell_length_b     4.57185
_cell_length_c     8.01997
_cell_angle_alpha  73.53489
_cell_angle_beta   73.53489
_cell_angle_gamma  90.52800
_cell_volume       153.43269
_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
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.24891 0.75109 0.50000 1.00000
  Sm2 Sm 0.75109 0.24891 0.50000 1.00000
  Sb1 Sb 0.40043 0.40043 0.20260 1.00000
  Sb2 Sb 0.59957 0.59957 0.79740 1.00000
Get direct link