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HEAS Data Platform · Materials Science Database

Tb5NiTe5

Alexandria ALEX

Alex-ID: agm003673495 · Space group: C2/m (#12)

Basic Information

Formula
Tb5NiTe5
Alex-ID
agm003673495
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
339.63
ų
Cell a
6.1559
Å
Cell b
7.5329
Å
Cell c
8.5190
Å
α angle
107.84
°
β angle
90.00
°
γ angle
114.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5NiTe5
Tb
5.00 · 45.5%
Ni
1.00 · 9.1%
Te
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1170
eV/atom
Formation energy
-1.1401
eV/atom
Corrected total energy
-57.1955
eV
Raw total energy
-57.1955
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1286
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB5C5_36_spg12

Decomposition

Tb2Ni2Te Tb6NiTe5 Tb5Te6

Computed at

2022-04-09 15:36:21.015085

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: agm003673495).

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 agm003673495
data_agm003673495
_cell_length_a     6.15589
_cell_length_b     7.53286
_cell_length_c     8.51897
_cell_angle_alpha  107.84320
_cell_angle_beta   90.00000
_cell_angle_gamma  114.11708
_cell_volume       339.62970
_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 0.84341 0.68681 0.15575 1.00000
  Tb2 Tb 0.85666 0.71331 0.70637 1.00000
  Tb3 Tb 0.50000 0.00000 0.00000 1.00000
  Tb4 Tb 0.14334 0.28669 0.29363 1.00000
  Tb5 Tb 0.15659 0.31319 0.84425 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.67975 0.35950 0.33984 1.00000
  Te2 Te 0.66396 0.32792 0.81990 1.00000
  Te3 Te 0.00000 0.00000 0.50000 1.00000
  Te4 Te 0.33604 0.67208 0.18010 1.00000
  Te5 Te 0.32025 0.64050 0.66016 1.00000
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