Navigation

HEAS Data Platform · Materials Science Database

TbCuNi4

Alexandria ALEX

Alex-ID: agm077780404 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
TbCuNi4
Alex-ID
agm077780404
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
83.25
ų
Cell a
4.9393
Å
Cell b
4.9393
Å
Cell c
3.9826
Å
α angle
90.00
°
β angle
90.00
°
γ angle
121.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCuNi4
Tb
1.00 · 16.7%
Cu
1.00 · 16.7%
Ni
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0075
eV/atom
Formation energy
-0.2927
eV/atom
Corrected total energy
-33.6839
eV
Raw total energy
-33.6839
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
7.0145
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC4_408_spg121

Decomposition

TbNi5 Tb2Ni7 Cu

Computed at

2025-03-29 17:10:35

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: agm077780404).

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 agm077780404
data_agm077780404
_cell_length_a     4.93930
_cell_length_b     4.93930
_cell_length_c     3.98259
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  121.04327
_cell_volume       83.24625
_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 0.50000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.82410 0.17590 0.50000 1.00000
  Ni2 Ni 0.17590 0.82410 0.50000 1.00000
  Ni3 Ni 0.00000 0.50000 0.00000 1.00000
  Ni4 Ni 0.50000 0.00000 0.00000 1.00000
Get direct link