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Tb2Ga3CuNi4

Alexandria ALEX

Alex-ID: agm004528367 · Space group: P-4m2 (#115)

Basic Information

Formula
Tb2Ga3CuNi4
Alex-ID
agm004528367
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
161.19
ų
Cell a
3.8814
Å
Cell b
3.8814
Å
Cell c
10.7000
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ga3CuNi4
Tb
2.00 · 20.0%
Ga
3.00 · 30.0%
Cu
1.00 · 10.0%
Ni
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0459
eV/atom
Formation energy
-0.4780
eV/atom
Corrected total energy
-50.4282
eV
Raw total energy
-50.4282
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
7.5239
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

Tb3Ga5Ni6 TbCu4Ni TbGa2Ni3

Computed at

2023-03-26 09:02:31.099028

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: agm004528367).

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 agm004528367
data_agm004528367
_cell_length_a     3.88136
_cell_length_b     3.88136
_cell_length_c     10.70001
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       161.19486
_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 0.50000 0.00000 0.26111 1.00000
  Tb2 Tb 0.00000 0.50000 0.73889 1.00000
  Ga1 Ga 0.00000 0.00000 0.50000 1.00000
  Ga2 Ga 0.50000 0.00000 0.86794 1.00000
  Ga3 Ga 0.00000 0.50000 0.13206 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  Ni3 Ni 0.50000 0.00000 0.64258 1.00000
  Ni4 Ni 0.00000 0.50000 0.35742 1.00000
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