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Tb8TcNi2

Alexandria ALEX

Alex-ID: agm003530554 · Space group: C2/m (#12)

Basic Information

Formula
Tb8TcNi2
Alex-ID
agm003530554
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
276.54
ų
Cell a
5.0283
Å
Cell b
6.7141
Å
Cell c
8.9229
Å
α angle
106.21
°
β angle
106.37
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8TcNi2
Tb
8.00 · 72.7%
Tc
1.00 · 9.1%
Ni
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0592
eV/atom
Formation energy
-0.1419
eV/atom
Corrected total energy
-60.5533
eV
Raw total energy
-60.5533
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.7036
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

Tb3Ni Tb3Tc TbNi

Computed at

2022-03-16 02:21:44.419108

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: agm003530554).

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 agm003530554
data_agm003530554
_cell_length_a     5.02829
_cell_length_b     6.71414
_cell_length_c     8.92290
_cell_angle_alpha  106.20702
_cell_angle_beta   106.36548
_cell_angle_gamma  90.00000
_cell_volume       276.53865
_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 0.40758 0.55142 0.81515 1.00000
  Tb2 Tb 0.67124 0.97453 0.34249 1.00000
  Tb3 Tb 0.80156 0.67879 0.60311 1.00000
  Tb4 Tb 0.96544 0.20595 0.93088 1.00000
  Tb5 Tb 0.19844 0.32121 0.39689 1.00000
  Tb6 Tb 0.32876 0.02547 0.65751 1.00000
  Tb7 Tb 0.59242 0.44858 0.18485 1.00000
  Tb8 Tb 0.03456 0.79405 0.06912 1.00000
  Tc1 Tc 0.50000 0.00000 0.00000 1.00000
  Ni1 Ni 0.81205 0.29105 0.62410 1.00000
  Ni2 Ni 0.18795 0.70895 0.37590 1.00000
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