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Sr(Nd3Sb4)2

Alexandria ALEX

Alex-ID: agm072302759 · Space group: R-3 (#148)

Basic Information

Formula
Sr(Nd3Sb4)2
Alex-ID
agm072302759
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
500.58
ų
Cell a
8.4317
Å
Cell b
8.4317
Å
Cell c
8.4317
Å
α angle
68.58
°
β angle
68.58
°
γ angle
68.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(Nd3Sb4)2
Sr
1.00 · 6.7%
Nd
6.00 · 40.0%
Sb
8.00 · 53.3%

Energy & Stability

Energy above hull
0.2206
eV/atom
Formation energy
-0.8635
eV/atom
Corrected total energy
-76.2561
eV
Raw total energy
-76.2561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9026
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

Nd2Sb5 Sr2Sb3 NdSb

Computed at

2024-10-07 08:16:24.431057

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: agm072302759).

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 agm072302759
data_agm072302759
_cell_length_a     8.43166
_cell_length_b     8.43166
_cell_length_c     8.43166
_cell_angle_alpha  68.58301
_cell_angle_beta   68.58301
_cell_angle_gamma  68.58301
_cell_volume       500.57561
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.95275 0.52369 0.28005 1.00000
  Nd2 Nd 0.52369 0.28005 0.95275 1.00000
  Nd3 Nd 0.28005 0.95275 0.52369 1.00000
  Nd4 Nd 0.04725 0.47631 0.71995 1.00000
  Nd5 Nd 0.47631 0.71995 0.04725 1.00000
  Nd6 Nd 0.71995 0.04725 0.47631 1.00000
  Sb1 Sb 0.64865 0.64865 0.64865 1.00000
  Sb2 Sb 0.35135 0.35135 0.35135 1.00000
  Sb3 Sb 0.21477 0.63564 0.88617 1.00000
  Sb4 Sb 0.63564 0.88617 0.21477 1.00000
  Sb5 Sb 0.88617 0.21477 0.63564 1.00000
  Sb6 Sb 0.78523 0.36436 0.11383 1.00000
  Sb7 Sb 0.36436 0.11383 0.78523 1.00000
  Sb8 Sb 0.11383 0.78523 0.36436 1.00000
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