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TmTl7Cd12

Alexandria ALEX

Alex-ID: agm013203905 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
TmTl7Cd12
Alex-ID
agm013203905
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
526.92
ų
Cell a
8.3740
Å
Cell b
8.3740
Å
Cell c
8.3740
Å
α angle
103.70
°
β angle
103.70
°
γ angle
103.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmTl7Cd12
Tm
1.00 · 5.0%
Tl
7.00 · 35.0%
Cd
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0918
eV/atom
Formation energy
0.0378
eV/atom
Corrected total energy
-31.3612
eV
Raw total energy
-31.3612
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0373
eV
DOS at Fermi level
8.9762
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_145_spg148

Decomposition

Tm11Cd45 Tl5Cd2 Cd

Computed at

2024-06-29 03:45:15.952986

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: agm013203905).

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 agm013203905
data_agm013203905
_cell_length_a     8.37402
_cell_length_b     8.37402
_cell_length_c     8.37402
_cell_angle_alpha  103.69918
_cell_angle_beta   103.69918
_cell_angle_gamma  103.69918
_cell_volume       526.92418
_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 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.35738 0.06369 0.30870 1.00000
  Tl2 Tl 0.69130 0.64262 0.93631 1.00000
  Tl3 Tl 0.93631 0.69130 0.64262 1.00000
  Tl4 Tl 0.50000 0.50000 0.50000 1.00000
  Tl5 Tl 0.06369 0.30870 0.35738 1.00000
  Tl6 Tl 0.30870 0.35738 0.06369 1.00000
  Tl7 Tl 0.64262 0.93631 0.69130 1.00000
  Cd1 Cd 0.67447 0.06001 0.13269 1.00000
  Cd2 Cd 0.86731 0.32553 0.93999 1.00000
  Cd3 Cd 0.75841 0.26357 0.53322 1.00000
  Cd4 Cd 0.46678 0.24159 0.73643 1.00000
  Cd5 Cd 0.93999 0.86731 0.32553 1.00000
  Cd6 Cd 0.73643 0.46678 0.24159 1.00000
  Cd7 Cd 0.26357 0.53322 0.75841 1.00000
  Cd8 Cd 0.06001 0.13269 0.67447 1.00000
  Cd9 Cd 0.53322 0.75841 0.26357 1.00000
  Cd10 Cd 0.24159 0.73643 0.46678 1.00000
  Cd11 Cd 0.13269 0.67447 0.06001 1.00000
  Cd12 Cd 0.32553 0.93999 0.86731 1.00000
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