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HEAS Data Platform · Materials Science Database

Tb3Cu3Ni8

Alexandria ALEX

Alex-ID: agm003376249 · Space group: Immm (#71)

Basic Information

Formula
Tb3Cu3Ni8
Alex-ID
agm003376249
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
207.50
ų
Cell a
4.0115
Å
Cell b
7.6658
Å
Cell c
7.6658
Å
α angle
68.08
°
β angle
74.83
°
γ angle
74.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Cu3Ni8
Tb
3.00 · 21.4%
Cu
3.00 · 21.4%
Ni
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0946
eV/atom
Formation energy
-0.2436
eV/atom
Corrected total energy
-76.0584
eV
Raw total energy
-76.0583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1157
eV
DOS at Fermi level
6.8222
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

TbCu2Ni3 Tb3Cu2Ni7 Tb2Ni7

Computed at

2022-02-09 00:52:50.078868

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: agm003376249).

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 agm003376249
data_agm003376249
_cell_length_a     4.01146
_cell_length_b     7.66576
_cell_length_c     7.66576
_cell_angle_alpha  68.07742
_cell_angle_beta   74.83214
_cell_angle_gamma  74.83214
_cell_volume       207.49620
_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
  Tb2 Tb 0.80727 0.19273 0.19273 1.00000
  Tb3 Tb 0.19273 0.80727 0.80727 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.78421 0.21579 1.00000
  Cu3 Cu 0.00000 0.21579 0.78421 1.00000
  Ni1 Ni 0.61755 0.11078 0.65412 1.00000
  Ni2 Ni 0.38245 0.88922 0.34588 1.00000
  Ni3 Ni 0.61755 0.65412 0.11078 1.00000
  Ni4 Ni 0.38245 0.34588 0.88922 1.00000
  Ni5 Ni 0.81650 0.83162 0.53537 1.00000
  Ni6 Ni 0.18350 0.16838 0.46463 1.00000
  Ni7 Ni 0.81650 0.53537 0.83162 1.00000
  Ni8 Ni 0.18350 0.46463 0.16838 1.00000
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