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Sr2Tb(SiNi)2

Alexandria ALEX

Alex-ID: agm023685010 · Space group: R-3m (#166)

Basic Information

Formula
Sr2Tb(SiNi)2
Alex-ID
agm023685010
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
174.97
ų
Cell a
12.3483
Å
Cell b
12.3483
Å
Cell c
12.3483
Å
α angle
19.03
°
β angle
19.03
°
γ angle
19.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Tb(SiNi)2
Sr
2.00 · 28.6%
Tb
1.00 · 14.3%
Si
2.00 · 28.6%
Ni
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0806
eV/atom
Formation energy
-0.5306
eV/atom
Corrected total energy
-34.1391
eV
Raw total energy
-34.1391
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
11.0619
Total magnetisation
0.7523
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

Tb(SiNi)2 Sr

Computed at

2025-04-19 05:31:04

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: agm023685010).

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 agm023685010
data_agm023685010
_cell_length_a     12.34828
_cell_length_b     12.34828
_cell_length_c     12.34828
_cell_angle_alpha  19.03103
_cell_angle_beta   19.03103
_cell_angle_gamma  19.03103
_cell_volume       174.97382
_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 0.88817 0.88817 0.88817 1.00000
  Sr2 Sr 0.11183 0.11183 0.11183 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.28040 0.28040 0.28040 1.00000
  Si2 Si 0.71960 0.71960 0.71960 1.00000
  Ni1 Ni 0.38600 0.38600 0.38600 1.00000
  Ni2 Ni 0.61400 0.61400 0.61400 1.00000
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