Navigation

HEAS Data Platform · Materials Science Database

Tb2Th3Ni4

Alexandria ALEX

Alex-ID: agm005682853 · Space group: P2_1/c (#14)

Basic Information

Formula
Tb2Th3Ni4
Alex-ID
agm005682853
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
399.66
ų
Cell a
7.0853
Å
Cell b
8.0761
Å
Cell c
7.3397
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Th3Ni4
Tb
4.00 · 22.2%
Th
6.00 · 33.3%
Ni
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0523
eV/atom
Formation energy
-0.3457
eV/atom
Corrected total energy
-115.5567
eV
Raw total energy
-115.5567
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
18.0469
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_99_spg14

Decomposition

Th7Ni3 TbThNi2 Tb3Ni

Computed at

2023-06-27 19:34:18.719099

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: agm005682853).

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 agm005682853
data_agm005682853
_cell_length_a     7.08526
_cell_length_b     8.07611
_cell_length_c     7.33974
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.89865
_cell_volume       399.66275
_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 0.57810 0.18661 0.31932 1.00000
  Tb2 Tb 0.92190 0.81339 0.81932 1.00000
  Tb3 Tb 0.42190 0.81339 0.68068 1.00000
  Tb4 Tb 0.07810 0.18661 0.18068 1.00000
  Th1 Th 0.00000 0.50000 0.50000 1.00000
  Th2 Th 0.50000 0.50000 0.00000 1.00000
  Th3 Th 0.74879 0.22594 0.83704 1.00000
  Th4 Th 0.75121 0.77406 0.33704 1.00000
  Th5 Th 0.25121 0.77406 0.16296 1.00000
  Th6 Th 0.24879 0.22594 0.66296 1.00000
  Ni1 Ni 0.86140 0.07607 0.53942 1.00000
  Ni2 Ni 0.63860 0.92393 0.03942 1.00000
  Ni3 Ni 0.13860 0.92393 0.46058 1.00000
  Ni4 Ni 0.36140 0.07607 0.96058 1.00000
  Ni5 Ni 0.87406 0.49974 0.12588 1.00000
  Ni6 Ni 0.62594 0.50026 0.62588 1.00000
  Ni7 Ni 0.12594 0.50026 0.87412 1.00000
  Ni8 Ni 0.37406 0.49974 0.37412 1.00000
Get direct link