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CsTm6CCl14

Alexandria ALEX

Alex-ID: agm022308902 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
CsTm6CCl14
Alex-ID
agm022308902
Elements
4
Sites
44
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
1,223.49
ų
Cell a
10.0325
Å
Cell b
10.0325
Å
Cell c
12.2398
Å
α angle
90.00
°
β angle
90.00
°
γ angle
96.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTm6CCl14
Cs
2.00 · 4.5%
Tm
12.00 · 27.3%
C
2.00 · 4.5%
Cl
28.00 · 63.6%

Energy & Stability

Energy above hull
0.0219
eV/atom
Formation energy
-2.4353
eV/atom
Corrected total energy
-216.0812
eV
Raw total energy
-216.0812
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
13.9114
Total magnetisation
2.1899
μB

Additional Information

Prototype ID

ABC6D14_0_spg64

Decomposition

CsTm2Cl7 Tm2CCl2 TmCl3 Tm

Computed at

2024-09-13 11:13:20.894872

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: agm022308902).

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 agm022308902
data_agm022308902
_cell_length_a     10.03254
_cell_length_b     10.03254
_cell_length_c     12.23978
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  96.72018
_cell_volume       1223.49121
_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
  Cs1 Cs 0.50000 0.50000 0.50000 1.00000
  Cs2 Cs 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.35075 0.35075 0.11429 1.00000
  Tm2 Tm 0.64925 0.64925 0.88571 1.00000
  Tm3 Tm 0.14925 0.14925 0.61429 1.00000
  Tm4 Tm 0.85075 0.85075 0.38571 1.00000
  Tm5 Tm 0.20059 0.95367 0.38018 1.00000
  Tm6 Tm 0.79941 0.04633 0.61982 1.00000
  Tm7 Tm 0.29941 0.54633 0.88018 1.00000
  Tm8 Tm 0.45367 0.70059 0.11982 1.00000
  Tm9 Tm 0.70059 0.45367 0.11982 1.00000
  Tm10 Tm 0.54633 0.29941 0.88018 1.00000
  Tm11 Tm 0.04633 0.79941 0.61982 1.00000
  Tm12 Tm 0.95367 0.20059 0.38018 1.00000
  C1 C 0.00000 0.00000 0.50000 1.00000
  C2 C 0.50000 0.50000 0.00000 1.00000
  Cl1 Cl 0.36189 0.12173 0.49652 1.00000
  Cl2 Cl 0.63811 0.87827 0.50348 1.00000
  Cl3 Cl 0.13811 0.37827 0.99652 1.00000
  Cl4 Cl 0.62173 0.86189 0.00348 1.00000
  Cl5 Cl 0.86189 0.62173 0.00348 1.00000
  Cl6 Cl 0.37827 0.13811 0.99652 1.00000
  Cl7 Cl 0.87827 0.63811 0.50348 1.00000
  Cl8 Cl 0.12173 0.36189 0.49652 1.00000
  Cl9 Cl 0.24894 0.75106 0.50000 1.00000
  Cl10 Cl 0.75106 0.24894 0.50000 1.00000
  Cl11 Cl 0.25106 0.74894 0.00000 1.00000
  Cl12 Cl 0.74894 0.25106 0.00000 1.00000
  Cl13 Cl 0.40102 0.90102 0.25000 1.00000
  Cl14 Cl 0.59898 0.09898 0.75000 1.00000
  Cl15 Cl 0.09898 0.59898 0.75000 1.00000
  Cl16 Cl 0.90102 0.40102 0.25000 1.00000
  Cl17 Cl 0.16441 0.16441 0.24561 1.00000
  Cl18 Cl 0.83559 0.83559 0.75439 1.00000
  Cl19 Cl 0.33559 0.33559 0.74561 1.00000
  Cl20 Cl 0.66441 0.66441 0.25439 1.00000
  Cl21 Cl 0.53974 0.30043 0.24902 1.00000
  Cl22 Cl 0.46026 0.69957 0.75098 1.00000
  Cl23 Cl 0.96026 0.19957 0.74902 1.00000
  Cl24 Cl 0.80043 0.03974 0.25098 1.00000
  Cl25 Cl 0.03974 0.80043 0.25098 1.00000
  Cl26 Cl 0.19957 0.96026 0.74902 1.00000
  Cl27 Cl 0.69957 0.46026 0.75098 1.00000
  Cl28 Cl 0.30043 0.53974 0.24902 1.00000
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