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Tb3Cu2Ni3

Alexandria ALEX

Alex-ID: agm009359936 · Space group: C2/m (#12)

Basic Information

Formula
Tb3Cu2Ni3
Alex-ID
agm009359936
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
144.39
ų
Cell a
8.7861
Å
Cell b
8.7861
Å
Cell c
4.7578
Å
α angle
81.20
°
β angle
81.20
°
γ angle
23.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Cu2Ni3
Tb
3.00 · 37.5%
Cu
2.00 · 25.0%
Ni
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1292
eV/atom
Formation energy
-0.2320
eV/atom
Corrected total energy
-41.4245
eV
Raw total energy
-41.4245
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3266
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_13_spg12

Decomposition

Tb2CuNi2 Tb3Cu2Ni7 TbCu2

Computed at

2024-06-24 11:39:46.164201

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: agm009359936).

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 agm009359936
data_agm009359936
_cell_length_a     8.78612
_cell_length_b     8.78612
_cell_length_c     4.75776
_cell_angle_alpha  81.19569
_cell_angle_beta   81.19569
_cell_angle_gamma  23.45450
_cell_volume       144.38770
_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 0.13937 0.13937 0.41874 1.00000
  Tb2 Tb 0.86063 0.86063 0.58126 1.00000
  Tb3 Tb 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.23409 0.23409 0.85011 1.00000
  Cu2 Cu 0.76591 0.76591 0.14989 1.00000
  Ni1 Ni 0.63213 0.63213 0.93115 1.00000
  Ni2 Ni 0.50000 0.50000 0.50000 1.00000
  Ni3 Ni 0.36787 0.36787 0.06885 1.00000
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