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TmHI2

Alexandria ALEX

Alex-ID: agm005677166 · Space group: R3m (#160)

Basic Information

Formula
TmHI2
Alex-ID
agm005677166
Elements
3
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
111.38
ų
Cell a
3.9507
Å
Cell b
3.9514
Å
Cell c
8.5483
Å
α angle
76.63
°
β angle
76.64
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmHI2
Tm
1.00 · 25.0%
H
1.00 · 25.0%
I
2.00 · 50.0%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-1.1758
eV/atom
Corrected total energy
-15.5145
eV
Raw total energy
-15.5145
eV

Electronic Structure

Indirect band gap
3.0913
eV
Direct band gap
3.4026
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_278_spg160

Decomposition

TmHI2

Computed at

2023-07-10 02:27:06.160769

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: agm005677166).

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 agm005677166
data_agm005677166
_cell_length_a     3.95075
_cell_length_b     3.95138
_cell_length_c     8.54827
_cell_angle_alpha  76.62615
_cell_angle_beta   76.63908
_cell_angle_gamma  60.00532
_cell_volume       111.37936
_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
  Tm1 Tm 0.46922 0.23216 0.82939 1.00000
  H1 H 0.13601 0.89864 0.82935 1.00000
  I1 I 0.88716 0.65048 0.57521 1.00000
  I2 I 0.71792 0.48069 0.08347 1.00000
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