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Tm2CCl2

Alexandria ALEX

Alex-ID: agm035136198 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tm2CCl2
Alex-ID
agm035136198
Elements
3
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
114.19
ų
Cell a
10.1177
Å
Cell b
10.1177
Å
Cell c
10.1177
Å
α angle
20.78
°
β angle
20.78
°
γ angle
20.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2CCl2
Tm
2.00 · 40.0%
C
1.00 · 20.0%
Cl
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-1.8035
eV/atom
Corrected total energy
-29.6920
eV
Raw total energy
-29.6920
eV

Electronic Structure

Indirect band gap
0.9903
eV
Direct band gap
1.0257
eV
DOS at Fermi level
-0.0387
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_37_spg166

Decomposition

Tm2CCl2

Computed at

2024-08-25 15:43:23.179034

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: agm035136198).

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 agm035136198
data_agm035136198
_cell_length_a     10.11771
_cell_length_b     10.11771
_cell_length_c     10.11771
_cell_angle_alpha  20.78468
_cell_angle_beta   20.78468
_cell_angle_gamma  20.78468
_cell_volume       114.18756
_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 0.12244 0.12244 0.12244 1.00000
  Tm2 Tm 0.87756 0.87756 0.87756 1.00000
  C1 C 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.73068 0.73068 0.73068 1.00000
  Cl2 Cl 0.26932 0.26932 0.26932 1.00000
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