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Tb(HI2)2

Alexandria ALEX

Alex-ID: agm005997548 · Space group: C2/m (#12)

Basic Information

Formula
Tb(HI2)2
Alex-ID
agm005997548
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
259.75
ų
Cell a
4.1489
Å
Cell b
8.2886
Å
Cell c
7.9370
Å
α angle
79.24
°
β angle
89.70
°
γ angle
104.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(HI2)2
Tb
1.00 · 14.3%
H
2.00 · 28.6%
I
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2680
eV/atom
Formation energy
-0.5723
eV/atom
Corrected total energy
-21.3181
eV
Raw total energy
-21.3181
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0243
eV
DOS at Fermi level
1.2789
Total magnetisation
0.4886
μB

Additional Information

Prototype ID

AB2C4_1861_spg2

Decomposition

H6I I TbI3

Computed at

2023-07-10 07:38:55.701933

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: agm005997548).

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 agm005997548
data_agm005997548
_cell_length_a     4.14889
_cell_length_b     8.28859
_cell_length_c     7.93698
_cell_angle_alpha  79.23532
_cell_angle_beta   89.70157
_cell_angle_gamma  104.04581
_cell_volume       259.75442
_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 0.00000 0.50000 0.00000 1.00000
  H1 H 0.36476 0.22665 0.32468 1.00000
  H2 H 0.63524 0.77335 0.67532 1.00000
  I1 I 0.59414 0.69738 0.15730 1.00000
  I2 I 0.13720 0.77709 0.67019 1.00000
  I3 I 0.40587 0.30262 0.84270 1.00000
  I4 I 0.86280 0.22291 0.32981 1.00000
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