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TbMnSi2Ni

Alexandria ALEX

Alex-ID: agm047516862 · Space group: I-4m2 (#119)

Basic Information

Formula
TbMnSi2Ni
Alex-ID
agm047516862
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
76.18
ų
Cell a
5.6215
Å
Cell b
5.6215
Å
Cell c
5.6215
Å
α angle
138.84
°
β angle
138.84
°
γ angle
59.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbMnSi2Ni
Tb
1.00 · 20.0%
Mn
1.00 · 20.0%
Si
2.00 · 40.0%
Ni
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0381
eV/atom
Formation energy
-0.6999
eV/atom
Corrected total energy
-33.9314
eV
Raw total energy
-33.9314
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0179
eV
DOS at Fermi level
3.2081
Total magnetisation
0.0022
μB

Additional Information

Prototype ID

ABCD2_49_spg119

Decomposition

Tb(MnSi)2 Tb(SiNi)2

Computed at

2025-04-16 18:03:03

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: agm047516862).

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 agm047516862
data_agm047516862
_cell_length_a     5.62146
_cell_length_b     5.62146
_cell_length_c     5.62146
_cell_angle_alpha  138.84064
_cell_angle_beta   138.84064
_cell_angle_gamma  59.61793
_cell_volume       76.18077
_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 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.75000 0.25000 0.50000 1.00000
  Si1 Si 0.62851 0.62851 1.00000 1.00000
  Si2 Si 0.37149 0.37149 0.00000 1.00000
  Ni1 Ni 0.25000 0.75000 0.50000 1.00000
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