Navigation

HEAS Data Platform · Materials Science Database

TmCrInCl6

Alexandria ALEX

Alex-ID: agm005100337 · Space group: C2 (#5)

Basic Information

Formula
TmCrInCl6
Alex-ID
agm005100337
Elements
4
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
277.40
ų
Cell a
6.6059
Å
Cell b
6.9178
Å
Cell c
7.1346
Å
α angle
92.97
°
β angle
91.56
°
γ angle
58.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmCrInCl6
Tm
1.00 · 11.1%
Cr
1.00 · 11.1%
In
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0249
eV/atom
Formation energy
-1.9055
eV/atom
Corrected total energy
-41.5372
eV
Raw total energy
-41.5372
eV

Electronic Structure

Indirect band gap
0.6546
eV
Direct band gap
0.6880
eV
DOS at Fermi level
-0.2648
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

Cr2(InCl3)3 TmCl3 Cr

Computed at

2022-08-12 14:30:27.949353

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: agm005100337).

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 agm005100337
data_agm005100337
_cell_length_a     6.60586
_cell_length_b     6.91781
_cell_length_c     7.13457
_cell_angle_alpha  92.97077
_cell_angle_beta   91.56347
_cell_angle_gamma  58.42798
_cell_volume       277.40395
_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 0.35238 0.32380 0.50001 1.00000
  Cr1 Cr 0.67240 0.66374 0.50001 1.00000
  In1 In 0.99417 0.00288 0.00016 1.00000
  Cl1 Cl 0.98149 0.38347 0.29705 1.00000
  Cl2 Cl 0.37748 0.98907 0.68351 1.00000
  Cl3 Cl 0.63172 0.35969 0.73523 1.00000
  Cl4 Cl 0.98162 0.63488 0.70294 1.00000
  Cl5 Cl 0.37720 0.63366 0.31650 1.00000
  Cl6 Cl 0.63130 0.00885 0.26450 1.00000
Get direct link