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Tb3NiBr3

Alexandria ALEX

Alex-ID: agm044313239 · Space group: I4_132 (#214)

Alexandria Database API

Basic Information

Formula
Tb3NiBr3
Alex-ID
agm044313239
Elements
3
Sites
28
Space group
I4_132 (#214)
Crystal system
cubic
Volume
780.38
ų
Cell a
10.0456
Å
Cell b
10.0456
Å
Cell c
10.0456
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3NiBr3
Tb
12.00 · 42.9%
Ni
4.00 · 14.3%
Br
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-1.2228
eV/atom
Corrected total energy
-133.0377
eV
Raw total energy
-133.0377
eV

Electronic Structure

Indirect band gap
0.0351
eV
Direct band gap
0.1245
eV
DOS at Fermi level
12.7865
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_637_spg5

Decomposition

Tb3Ni Tb6NiBr10 TbNi

Computed at

2025-02-27 12:34:13

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: agm044313239).

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 agm044313239
data_agm044313239
_cell_length_a     10.04561
_cell_length_b     10.04561
_cell_length_c     10.04561
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       780.38248
_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 0.48182 0.23182 0.46365 1.00000
  Tb2 Tb 0.23182 0.26818 0.75000 1.00000
  Tb3 Tb 0.01818 0.48182 0.75000 1.00000
  Tb4 Tb 0.46365 0.48182 0.23182 1.00000
  Tb5 Tb 0.75000 0.23182 0.26818 1.00000
  Tb6 Tb 0.26818 0.01818 0.03635 1.00000
  Tb7 Tb 0.03635 0.26818 0.01818 1.00000
  Tb8 Tb 0.75000 0.01818 0.48182 1.00000
  Tb9 Tb 0.23182 0.46365 0.48182 1.00000
  Tb10 Tb 0.48182 0.75000 0.01818 1.00000
  Tb11 Tb 0.01818 0.03635 0.26818 1.00000
  Tb12 Tb 0.26818 0.75000 0.23182 1.00000
  Ni1 Ni 0.25000 0.25000 0.25000 1.00000
  Ni2 Ni 0.00000 0.25000 0.50000 1.00000
  Ni3 Ni 0.25000 0.50000 0.00000 1.00000
  Ni4 Ni 0.50000 0.00000 0.25000 1.00000
  Br1 Br 0.75720 0.74280 0.25000 1.00000
  Br2 Br 0.50720 0.75720 0.51440 1.00000
  Br3 Br 0.74280 0.99280 0.98560 1.00000
  Br4 Br 0.25000 0.75720 0.74280 1.00000
  Br5 Br 0.98560 0.74280 0.99280 1.00000
  Br6 Br 0.99280 0.50720 0.25000 1.00000
  Br7 Br 0.51440 0.50720 0.75720 1.00000
  Br8 Br 0.25000 0.99280 0.50720 1.00000
  Br9 Br 0.74280 0.25000 0.75720 1.00000
  Br10 Br 0.99280 0.98560 0.74280 1.00000
  Br11 Br 0.50720 0.25000 0.99280 1.00000
  Br12 Br 0.75720 0.51440 0.50720 1.00000
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