Navigation

HEAS Data Platform · Materials Science Database

Tm4C2Cl5

Alexandria ALEX

Alex-ID: agm002201833 · Space group: C2/m (#12)

Basic Information

Formula
Tm4C2Cl5
Alex-ID
agm002201833
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
245.17
ų
Cell a
3.6166
Å
Cell b
7.4719
Å
Cell c
9.4321
Å
α angle
101.26
°
β angle
101.04
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4C2Cl5
C
2.00 · 18.2%
Tm
4.00 · 36.4%
Cl
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1218
eV/atom
Formation energy
-1.8119
eV/atom
Corrected total energy
-62.5339
eV
Raw total energy
-62.5339
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6197
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_5_spg12

Decomposition

Tm2CCl2 C TmCl3

Computed at

2018-07-14 16:59:31

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: agm002201833).

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 agm002201833
data_agm002201833
_cell_length_a     3.61658
_cell_length_b     7.47189
_cell_length_c     9.43210
_cell_angle_alpha  101.25707
_cell_angle_beta   101.03667
_cell_angle_gamma  89.99841
_cell_volume       245.16901
_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
  C1 C 0.53959 0.51530 0.07937 1.00000
  C2 C 0.46041 0.48470 0.92063 1.00000
  Tm1 Tm 0.99525 0.29364 0.99046 1.00000
  Tm2 Tm 0.34353 0.41503 0.68652 1.00000
  Tm3 Tm 0.00475 0.70636 0.00954 1.00000
  Tm4 Tm 0.65647 0.58497 0.31348 1.00000
  Cl1 Cl 0.18107 0.33457 0.36244 1.00000
  Cl2 Cl 0.15693 0.84696 0.31430 1.00000
  Cl3 Cl 0.84307 0.15304 0.68570 1.00000
  Cl4 Cl 0.81893 0.66543 0.63756 1.00000
  Cl5 Cl 0.50000 0.00000 0.00000 1.00000
Get direct link