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Tm6Tl5Cd

Alexandria ALEX

Alex-ID: agm065083149 · Space group: Immm (#71)

Basic Information

Formula
Tm6Tl5Cd
Alex-ID
agm065083149
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
315.79
ų
Cell a
9.2158
Å
Cell b
9.2158
Å
Cell c
9.2158
Å
α angle
146.35
°
β angle
132.73
°
γ angle
59.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6Tl5Cd
Tm
6.00 · 50.0%
Tl
5.00 · 41.7%
Cd
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-0.2944
eV/atom
Corrected total energy
-43.1172
eV
Raw total energy
-43.1172
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6354
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

TmTl Tm3Tl2Cd

Computed at

2025-01-17 19:14:59

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: agm065083149).

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 agm065083149
data_agm065083149
_cell_length_a     9.21584
_cell_length_b     9.21584
_cell_length_c     9.21584
_cell_angle_alpha  146.34905
_cell_angle_beta   132.73139
_cell_angle_gamma  59.27013
_cell_volume       315.78998
_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 0.91594 0.66640 0.24953 1.00000
  Tm2 Tm 0.41687 0.66640 0.75047 1.00000
  Tm3 Tm 0.74930 0.00000 0.74930 1.00000
  Tm4 Tm 0.25070 0.00000 0.25070 1.00000
  Tm5 Tm 0.58313 0.33360 0.24953 1.00000
  Tm6 Tm 0.08406 0.33360 0.75047 1.00000
  Tl1 Tl 0.33633 0.83633 0.50000 1.00000
  Tl2 Tl 0.16689 0.16689 0.00000 1.00000
  Tl3 Tl 0.00000 0.50000 0.50000 1.00000
  Tl4 Tl 0.83311 0.83311 0.00000 1.00000
  Tl5 Tl 0.66367 0.16367 0.50000 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
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