Navigation

HEAS Data Platform · Materials Science Database

TmCI

Alexandria ALEX

Alex-ID: agm005672832 · Space group: C2/m (#12)

Basic Information

Formula
TmCI
Alex-ID
agm005672832
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
155.05
ų
Cell a
3.8963
Å
Cell b
3.9292
Å
Cell c
11.8261
Å
α angle
84.42
°
β angle
80.52
°
γ angle
60.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmCI
Tm
2.00 · 33.3%
C
2.00 · 33.3%
I
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0933
eV/atom
Formation energy
-0.7389
eV/atom
Corrected total energy
-34.9247
eV
Raw total energy
-34.9247
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.5640
eV
DOS at Fermi level
1.7422
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7946_spg12

Decomposition

TmCI

Computed at

2023-06-17 03:10:23.264742

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: agm005672832).

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 agm005672832
data_agm005672832
_cell_length_a     3.89625
_cell_length_b     3.92918
_cell_length_c     11.82610
_cell_angle_alpha  84.42156
_cell_angle_beta   80.51838
_cell_angle_gamma  60.27679
_cell_volume       155.05304
_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 0.82806 0.97286 0.37101 1.00000
  Tm2 Tm 0.17194 0.02714 0.62899 1.00000
  C1 C 0.54143 0.37188 0.54527 1.00000
  C2 C 0.45857 0.62812 0.45473 1.00000
  I1 I 0.25154 0.30686 0.19006 1.00000
  I2 I 0.74846 0.69314 0.80994 1.00000
Get direct link