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Tb3I7Br

Alexandria ALEX

Alex-ID: agm005990138 · Space group: Cm (#8)

Basic Information

Formula
Tb3I7Br
Alex-ID
agm005990138
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
506.20
ų
Cell a
8.6270
Å
Cell b
8.6161
Å
Cell c
8.9719
Å
α angle
76.08
°
β angle
61.26
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3I7Br
Tb
3.00 · 27.3%
I
7.00 · 63.6%
Br
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0446
eV/atom
Formation energy
-1.3820
eV/atom
Corrected total energy
-41.6224
eV
Raw total energy
-41.6224
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
6.1373
Total magnetisation
0.0620
μB

Additional Information

Prototype ID

AB3C7_23_spg8

Decomposition

TbI3 Tb TbBr3

Computed at

2023-08-11 14:31:36.770264

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: agm005990138).

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 agm005990138
data_agm005990138
_cell_length_a     8.62700
_cell_length_b     8.61609
_cell_length_c     8.97186
_cell_angle_alpha  76.08269
_cell_angle_beta   61.26359
_cell_angle_gamma  59.95811
_cell_volume       506.19836
_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 0.06742 0.25561 0.60955 1.00000
  Tb2 Tb 0.57134 0.75156 0.60963 1.00000
  Tb3 Tb 0.06746 0.75156 0.60963 1.00000
  I1 I 0.35375 0.91935 0.37315 1.00000
  I2 I 0.28734 0.59043 0.83489 1.00000
  I3 I 0.85021 0.91635 0.38322 1.00000
  I4 I 0.28712 0.08491 0.83537 1.00000
  I5 I 0.79259 0.08491 0.83537 1.00000
  I6 I 0.34635 0.42051 0.38274 1.00000
  I7 I 0.85040 0.42051 0.38274 1.00000
  Br1 Br 0.80034 0.58682 0.81249 1.00000
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