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Tb16Cd3InNi4

Alexandria ALEX

Alex-ID: agm020852385 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Tb16Cd3InNi4
Alex-ID
agm020852385
Elements
4
Sites
24
Space group
R3m (#160)
Crystal system
trigonal
Volume
625.90
ų
Cell a
9.6083
Å
Cell b
9.6083
Å
Cell c
9.6083
Å
α angle
59.91
°
β angle
59.91
°
γ angle
59.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb16Cd3InNi4
Tb
16.00 · 66.7%
Cd
3.00 · 12.5%
In
1.00 · 4.2%
Ni
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0009
eV/atom
Formation energy
-0.3034
eV/atom
Corrected total energy
-110.0739
eV
Raw total energy
-110.0739
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.6150
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C4D16_19_spg160

Decomposition

Tb11In9Ni4 Tb14(InNi)3 Tb4CdNi TbNi

Computed at

2024-09-30 15:26:07.589203

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: agm020852385).

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 agm020852385
data_agm020852385
_cell_length_a     9.60833
_cell_length_b     9.60833
_cell_length_c     9.60833
_cell_angle_alpha  59.90644
_cell_angle_beta   59.90644
_cell_angle_gamma  59.90644
_cell_volume       625.90164
_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 0.93777 0.56419 0.56419 1.00000
  Tb2 Tb 0.56419 0.56419 0.93777 1.00000
  Tb3 Tb 0.56419 0.93777 0.56419 1.00000
  Tb4 Tb 0.56381 0.93653 0.93653 1.00000
  Tb5 Tb 0.93653 0.93653 0.56381 1.00000
  Tb6 Tb 0.93653 0.56381 0.93653 1.00000
  Tb7 Tb 0.81146 0.18835 0.18835 1.00000
  Tb8 Tb 0.18835 0.18835 0.81146 1.00000
  Tb9 Tb 0.18835 0.81146 0.18835 1.00000
  Tb10 Tb 0.19003 0.81021 0.81021 1.00000
  Tb11 Tb 0.81021 0.81021 0.19003 1.00000
  Tb12 Tb 0.81021 0.19003 0.81021 1.00000
  Tb13 Tb 0.34798 0.34798 0.34798 1.00000
  Tb14 Tb 0.34879 0.95443 0.34879 1.00000
  Tb15 Tb 0.34879 0.34879 0.95443 1.00000
  Tb16 Tb 0.95443 0.34879 0.34879 1.00000
  Cd1 Cd 0.58040 0.25668 0.58040 1.00000
  Cd2 Cd 0.58040 0.58040 0.25668 1.00000
  Cd3 Cd 0.25668 0.58040 0.58040 1.00000
  In1 In 0.58152 0.58152 0.58152 1.00000
  Ni1 Ni 0.14251 0.14251 0.14251 1.00000
  Ni2 Ni 0.14222 0.57243 0.14222 1.00000
  Ni3 Ni 0.14222 0.14222 0.57243 1.00000
  Ni4 Ni 0.57243 0.14222 0.14222 1.00000
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