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TbGaCuNi3

Alexandria ALEX

Alex-ID: agm005044751 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
TbGaCuNi3
Alex-ID
agm005044751
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
180.16
ų
Cell a
5.5970
Å
Cell b
5.2746
Å
Cell c
6.6480
Å
α angle
113.37
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbGaCuNi3
Tb
2.00 · 16.7%
Ga
2.00 · 16.7%
Cu
2.00 · 16.7%
Ni
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2678
eV/atom
Formation energy
-0.1620
eV/atom
Corrected total energy
-60.2906
eV
Raw total energy
-60.2906
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0373
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_367_spg63

Decomposition

TbCu4Ni TbGa2Ni3 TbGaNi4

Computed at

2022-07-06 09:04:22.106396

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: agm005044751).

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 agm005044751
data_agm005044751
_cell_length_a     5.59704
_cell_length_b     5.27464
_cell_length_c     6.64799
_cell_angle_alpha  113.37264
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       180.15970
_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 0.75000 0.31471 0.62942 1.00000
  Tb2 Tb 0.25000 0.68529 0.37058 1.00000
  Ga1 Ga 0.25000 0.36316 0.72633 1.00000
  Ga2 Ga 0.75000 0.63684 0.27367 1.00000
  Cu1 Cu 0.25000 0.89628 0.79256 1.00000
  Cu2 Cu 0.75000 0.10372 0.20744 1.00000
  Ni1 Ni 0.25000 0.14290 0.28579 1.00000
  Ni2 Ni 0.00000 0.26508 0.00000 1.00000
  Ni3 Ni 0.50000 0.73492 1.00000 1.00000
  Ni4 Ni 0.50000 0.26508 0.00000 1.00000
  Ni5 Ni 0.00000 0.73492 1.00000 1.00000
  Ni6 Ni 0.75000 0.85710 0.71421 1.00000
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