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TbH2(ICl)2

Alexandria ALEX

Alex-ID: agm006707705 · Space group: C2/m (#12)

Basic Information

Formula
TbH2(ICl)2
Alex-ID
agm006707705
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
247.28
ų
Cell a
7.7732
Å
Cell b
7.7732
Å
Cell c
10.2169
Å
α angle
60.84
°
β angle
60.84
°
γ angle
27.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbH2(ICl)2
Tb
1.00 · 14.3%
H
2.00 · 28.6%
I
2.00 · 28.6%
Cl
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0966
eV/atom
Formation energy
-1.2469
eV/atom
Corrected total energy
-25.4478
eV
Raw total energy
-25.4478
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0142
eV
DOS at Fermi level
1.7236
Total magnetisation
0.4615
μB

Additional Information

Prototype ID

AB2C2D2_13_spg12

Decomposition

H6I TbI3 TbCl3 I

Computed at

2024-02-23 19:09:31

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: agm006707705).

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 agm006707705
data_agm006707705
_cell_length_a     7.77320
_cell_length_b     7.77320
_cell_length_c     10.21685
_cell_angle_alpha  60.83623
_cell_angle_beta   60.83623
_cell_angle_gamma  27.58667
_cell_volume       247.28400
_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 0.00000 0.00000 1.00000
  H1 H 0.02861 0.02861 0.48271 1.00000
  H2 H 0.97139 0.97139 0.51729 1.00000
  I1 I 0.22076 0.22076 0.72789 1.00000
  I2 I 0.77924 0.77924 0.27211 1.00000
  Cl1 Cl 0.55104 0.55104 0.13311 1.00000
  Cl2 Cl 0.44896 0.44896 0.86689 1.00000
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