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Sr(Ni3Sb2)2

Alexandria ALEX

Alex-ID: agm003662081 · Space group: I-42m (#121)

Basic Information

Formula
Sr(Ni3Sb2)2
Alex-ID
agm003662081
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
200.27
ų
Cell a
6.5454
Å
Cell b
6.5454
Å
Cell c
6.5454
Å
α angle
91.18
°
β angle
119.32
°
γ angle
119.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(Ni3Sb2)2
Sr
1.00 · 9.1%
Ni
6.00 · 54.5%
Sb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1277
eV/atom
Formation energy
-0.2195
eV/atom
Corrected total energy
-55.2970
eV
Raw total energy
-55.2970
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
7.0747
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

Ni3Sb Sr(NiSb)2 NiSb

Computed at

2022-04-08 12:29:12.071471

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: agm003662081).

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 agm003662081
data_agm003662081
_cell_length_a     6.54536
_cell_length_b     6.54536
_cell_length_c     6.54536
_cell_angle_alpha  91.17728
_cell_angle_beta   119.32264
_cell_angle_gamma  119.32264
_cell_volume       200.26771
_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
  Ni1 Ni 0.00000 0.75218 0.44099 1.00000
  Ni2 Ni 0.00000 0.44099 0.75218 1.00000
  Ni3 Ni 0.68881 0.24782 0.24782 1.00000
  Ni4 Ni 0.50000 0.00000 0.50000 1.00000
  Ni5 Ni 0.31119 0.55901 0.55901 1.00000
  Ni6 Ni 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.00000 0.11883 0.53398 1.00000
  Sb2 Sb 0.58485 0.46602 0.46602 1.00000
  Sb3 Sb 0.00000 0.53398 0.11883 1.00000
  Sb4 Sb 0.41515 0.88117 0.88117 1.00000
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