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Tm8Th6Cl

Alexandria ALEX

Alex-ID: agm072987201 · Space group: R-3 (#148)

Basic Information

Formula
Tm8Th6Cl
Alex-ID
agm072987201
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
456.21
ų
Cell a
8.0089
Å
Cell b
8.0089
Å
Cell c
8.0089
Å
α angle
72.76
°
β angle
72.76
°
γ angle
72.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm8Th6Cl
Tm
8.00 · 53.3%
Th
6.00 · 40.0%
Cl
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1166
eV/atom
Formation energy
-0.1404
eV/atom
Corrected total energy
-83.6657
eV
Raw total energy
-83.6657
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.5501
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

Tm2Th Th TmCl3

Computed at

2024-10-05 19:08:56.589474

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: agm072987201).

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 agm072987201
data_agm072987201
_cell_length_a     8.00894
_cell_length_b     8.00894
_cell_length_c     8.00894
_cell_angle_alpha  72.76388
_cell_angle_beta   72.76388
_cell_angle_gamma  72.76388
_cell_volume       456.20725
_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 0.25043 0.25043 0.25043 1.00000
  Tm2 Tm 0.74957 0.74957 0.74957 1.00000
  Tm3 Tm 0.88387 0.03754 0.34159 1.00000
  Tm4 Tm 0.34159 0.88387 0.03754 1.00000
  Tm5 Tm 0.03754 0.34159 0.88387 1.00000
  Tm6 Tm 0.11613 0.96246 0.65841 1.00000
  Tm7 Tm 0.65841 0.11613 0.96246 1.00000
  Tm8 Tm 0.96246 0.65841 0.11613 1.00000
  Th1 Th 0.18251 0.60093 0.46713 1.00000
  Th2 Th 0.46713 0.18251 0.60093 1.00000
  Th3 Th 0.60093 0.46713 0.18251 1.00000
  Th4 Th 0.81749 0.39907 0.53287 1.00000
  Th5 Th 0.53287 0.81749 0.39907 1.00000
  Th6 Th 0.39907 0.53287 0.81749 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
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