Navigation

HEAS Data Platform · Materials Science Database

Tb3I7Cl

Alexandria ALEX

Alex-ID: agm003584656 · Space group: P3m1 (#156)

Basic Information

Formula
Tb3I7Cl
Alex-ID
agm003584656
Elements
3
Sites
11
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
490.26
ų
Cell a
7.6869
Å
Cell b
8.5817
Å
Cell c
8.5817
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3I7Cl
Tb
3.00 · 27.3%
I
7.00 · 63.6%
Cl
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0518
eV/atom
Formation energy
-1.4782
eV/atom
Corrected total energy
-42.2619
eV
Raw total energy
-42.2619
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6403
Total magnetisation
0.7213
μB

Additional Information

Prototype ID

AB3C7_0_spg156

Decomposition

Tb2Cl3 TbI3

Computed at

2022-04-02 21:35:35.303977

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: agm003584656).

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 agm003584656
data_agm003584656
_cell_length_a     7.68692
_cell_length_b     8.58171
_cell_length_c     8.58171
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       490.26406
_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 0.77696 0.49728 0.50272 1.00000
  Tb2 Tb 0.77696 0.49728 0.99457 1.00000
  Tb3 Tb 0.77696 0.00543 0.50272 1.00000
  I1 I 0.01138 0.16722 0.83278 1.00000
  I2 I 0.01138 0.16722 0.33444 1.00000
  I3 I 0.01579 0.66667 0.33333 1.00000
  I4 I 0.54505 0.83178 0.16822 1.00000
  I5 I 0.54505 0.33644 0.16822 1.00000
  I6 I 0.54505 0.83178 0.66356 1.00000
  I7 I 0.01138 0.66556 0.83278 1.00000
  Cl1 Cl 0.59912 0.33333 0.66667 1.00000
Get direct link