Navigation

HEAS Data Platform · Materials Science Database

TmInI4

Alexandria ALEX

Alex-ID: agm005779182 · Space group: C2/m (#12)

Basic Information

Formula
TmInI4
Alex-ID
agm005779182
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
286.78
ų
Cell a
4.4436
Å
Cell b
7.8949
Å
Cell c
8.6687
Å
α angle
100.40
°
β angle
90.00
°
γ angle
106.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmInI4
Tm
1.00 · 16.7%
In
1.00 · 16.7%
I
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0209
eV/atom
Formation energy
-1.0506
eV/atom
Corrected total energy
-19.7450
eV
Raw total energy
-19.7450
eV

Electronic Structure

Indirect band gap
1.6007
eV
Direct band gap
1.6751
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1899_spg12

Decomposition

InI TmI3

Computed at

2023-07-28 14:12:46.195770

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: agm005779182).

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 agm005779182
data_agm005779182
_cell_length_a     4.44363
_cell_length_b     7.89492
_cell_length_c     8.66871
_cell_angle_alpha  100.40302
_cell_angle_beta   90.00025
_cell_angle_gamma  106.23643
_cell_volume       286.77705
_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 0.99999 0.99998 1.00000 1.00000
  In1 In 0.50000 0.00002 0.50001 1.00000
  I1 I 0.88210 0.76253 0.68755 1.00000
  I2 I 0.11783 0.23736 0.31240 1.00000
  I3 I 0.38602 0.77058 0.10446 1.00000
  I4 I 0.61398 0.22943 0.89552 1.00000
Get direct link