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Tm3(Tl2Cd)2

Alexandria ALEX

Alex-ID: agm005603166 · Space group: C2/m (#12)

Basic Information

Formula
Tm3(Tl2Cd)2
Alex-ID
agm005603166
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
232.40
ų
Cell a
4.9276
Å
Cell b
6.2148
Å
Cell c
9.3784
Å
α angle
115.70
°
β angle
90.00
°
γ angle
113.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3(Tl2Cd)2
Tm
3.00 · 33.3%
Tl
4.00 · 44.4%
Cd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0536
eV/atom
Formation energy
-0.1870
eV/atom
Corrected total energy
-26.4101
eV
Raw total energy
-26.4101
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_272_spg12

Decomposition

TmTl TmTl3 TmCd2

Computed at

2023-06-26 20:08:40.440286

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: agm005603166).

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 agm005603166
data_agm005603166
_cell_length_a     4.92760
_cell_length_b     6.21484
_cell_length_c     9.37841
_cell_angle_alpha  115.69976
_cell_angle_beta   90.00000
_cell_angle_gamma  113.35570
_cell_volume       232.40366
_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 0.65683 0.31366 0.67681 1.00000
  Tm2 Tm 0.00000 0.00000 0.00000 1.00000
  Tm3 Tm 0.34317 0.68634 0.32319 1.00000
  Tl1 Tl 0.68396 0.36791 0.03336 1.00000
  Tl2 Tl 0.31604 0.63209 0.96664 1.00000
  Tl3 Tl 0.96820 0.93640 0.64188 1.00000
  Tl4 Tl 0.03180 0.06360 0.35812 1.00000
  Cd1 Cd 0.65978 0.31956 0.33381 1.00000
  Cd2 Cd 0.34022 0.68044 0.66619 1.00000
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