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TbCu2Ni3

Alexandria ALEX

Alex-ID: agm030893292 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
TbCu2Ni3
Alex-ID
agm030893292
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
84.63
ų
Cell a
4.9157
Å
Cell b
4.9157
Å
Cell c
4.0262
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCu2Ni3
Tb
1.00 · 16.7%
Cu
2.00 · 33.3%
Ni
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2741
eV/atom
Corrected total energy
-31.9485
eV
Raw total energy
-31.9485
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9038
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_517_spg6

Decomposition

TbCu2Ni3

Computed at

2024-09-13 13:33:19.094599

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: agm030893292).

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 agm030893292
data_agm030893292
_cell_length_a     4.91570
_cell_length_b     4.91570
_cell_length_c     4.02618
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.55081
_cell_volume       84.63358
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.00000 0.50000 1.00000
  Cu2 Cu 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.65909 0.34091 0.00000 1.00000
  Ni2 Ni 0.34091 0.65909 0.00000 1.00000
  Ni3 Ni 0.50000 0.50000 0.50000 1.00000
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