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Tb2Si3Ni2

Alexandria ALEX

Alex-ID: agm003309554 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Si3Ni2
Alex-ID
agm003309554
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
114.97
ų
Cell a
3.9998
Å
Cell b
5.4175
Å
Cell c
6.3750
Å
α angle
114.43
°
β angle
90.00
°
γ angle
111.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Si3Ni2
Tb
2.00 · 28.6%
Si
3.00 · 42.9%
Ni
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1800
eV/atom
Formation energy
-0.6675
eV/atom
Corrected total energy
-41.7738
eV
Raw total energy
-41.7738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0623
eV
DOS at Fermi level
3.0967
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_290_spg12

Decomposition

TbSi Tb(SiNi)2

Computed at

2022-02-03 23:06:05.631835

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: agm003309554).

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 agm003309554
data_agm003309554
_cell_length_a     3.99980
_cell_length_b     5.41753
_cell_length_c     6.37501
_cell_angle_alpha  114.42848
_cell_angle_beta   90.00000
_cell_angle_gamma  111.66343
_cell_volume       114.97185
_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
  Tb1 Tb 0.85066 0.70133 0.21993 1.00000
  Tb2 Tb 0.14934 0.29867 0.78007 1.00000
  Si1 Si 0.50000 0.00000 0.00000 1.00000
  Si2 Si 0.61404 0.22808 0.43774 1.00000
  Si3 Si 0.38596 0.77192 0.56226 1.00000
  Ni1 Ni 0.86269 0.72537 0.75223 1.00000
  Ni2 Ni 0.13731 0.27463 0.24777 1.00000
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