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HEAS Data Platform · Materials Science Database

Tb3CoNi3

Alexandria ALEX

Alex-ID: agm005940503 · Space group: C2/m (#12)

Basic Information

Formula
Tb3CoNi3
Alex-ID
agm005940503
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
266.61
ų
Cell a
3.8885
Å
Cell b
5.4829
Å
Cell c
13.5331
Å
α angle
89.85
°
β angle
81.74
°
γ angle
69.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3CoNi3
Tb
6.00 · 42.9%
Co
2.00 · 14.3%
Ni
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0412
eV/atom
Formation energy
-0.3420
eV/atom
Corrected total energy
-81.5325
eV
Raw total energy
-81.5325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0575
eV
DOS at Fermi level
11.1656
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_675_spg12

Decomposition

TbCo3 TbNi2 TbNi

Computed at

2023-08-04 22:46:16.022356

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: agm005940503).

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 agm005940503
data_agm005940503
_cell_length_a     3.88848
_cell_length_b     5.48286
_cell_length_c     13.53309
_cell_angle_alpha  89.84894
_cell_angle_beta   81.73997
_cell_angle_gamma  69.23082
_cell_volume       266.61347
_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 0.58254 0.23669 0.59824 1.00000
  Tb2 Tb 0.41746 0.76331 0.40176 1.00000
  Tb3 Tb 0.22806 0.31630 0.22758 1.00000
  Tb4 Tb 0.77194 0.68370 0.77242 1.00000
  Tb5 Tb 0.40383 0.26905 0.92330 1.00000
  Tb6 Tb 0.59617 0.73095 0.07670 1.00000
  Co1 Co 0.72845 0.17133 0.37178 1.00000
  Co2 Co 0.27155 0.82867 0.62822 1.00000
  Ni1 Ni 0.88626 0.66625 0.56124 1.00000
  Ni2 Ni 0.11374 0.33375 0.43876 1.00000
  Ni3 Ni 0.11355 0.84883 0.92408 1.00000
  Ni4 Ni 0.88645 0.15117 0.07592 1.00000
  Ni5 Ni 0.94112 0.88835 0.22942 1.00000
  Ni6 Ni 0.05888 0.11165 0.77058 1.00000
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