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TbYNi

Alexandria ALEX

Alex-ID: agm017476112 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
TbYNi
Alex-ID
agm017476112
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
150.22
ų
Cell a
5.2860
Å
Cell b
4.5452
Å
Cell c
7.2376
Å
α angle
90.00
°
β angle
120.24
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbYNi
Tb
2.00 · 33.3%
Y
2.00 · 33.3%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0522
eV/atom
Formation energy
-0.2540
eV/atom
Corrected total energy
-35.2825
eV
Raw total energy
-35.2825
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0286
eV
DOS at Fermi level
5.3954
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8_spg63

Decomposition

Y3Ni Tb2YNi TbNi

Computed at

2025-04-16 17:08:13

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: agm017476112).

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 agm017476112
data_agm017476112
_cell_length_a     5.28599
_cell_length_b     4.54520
_cell_length_c     7.23757
_cell_angle_alpha  90.00000
_cell_angle_beta   120.24359
_cell_angle_gamma  90.00000
_cell_volume       150.22153
_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 0.63733 0.25000 0.19928 1.00000
  Tb2 Tb 0.36267 0.75000 0.80072 1.00000
  Y1 Y 0.80266 0.25000 0.71402 1.00000
  Y2 Y 0.19734 0.75000 0.28598 1.00000
  Ni1 Ni 0.18546 0.25000 0.54555 1.00000
  Ni2 Ni 0.81454 0.75000 0.45445 1.00000
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