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Tm12Tl5Ag2

Alexandria ALEX

Alex-ID: agm003370402 · Space group: C2/m (#12)

Basic Information

Formula
Tm12Tl5Ag2
Alex-ID
agm003370402
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
537.88
ų
Cell a
7.1552
Å
Cell b
9.2032
Å
Cell c
8.9280
Å
α angle
83.74
°
β angle
90.00
°
γ angle
112.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm12Tl5Ag2
Tm
12.00 · 63.2%
Tl
5.00 · 26.3%
Ag
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1646
eV/atom
Formation energy
-0.1096
eV/atom
Corrected total energy
-73.2739
eV
Raw total energy
-73.2739
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.8939
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B5C12_33_spg12

Decomposition

Tm5Tl3 Tm TmAg

Computed at

2022-02-06 10:36:01.234189

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: agm003370402).

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 agm003370402
data_agm003370402
_cell_length_a     7.15523
_cell_length_b     9.20324
_cell_length_c     8.92798
_cell_angle_alpha  83.74356
_cell_angle_beta   90.00000
_cell_angle_gamma  112.87575
_cell_volume       537.87680
_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 0.95723 0.91446 0.18549 1.00000
  Tm2 Tm 0.08407 0.68631 0.91987 1.00000
  Tm3 Tm 0.60225 0.68631 0.91987 1.00000
  Tm4 Tm 0.10843 0.70152 0.51078 1.00000
  Tm5 Tm 0.59308 0.70152 0.51078 1.00000
  Tm6 Tm 0.49581 0.99163 0.69175 1.00000
  Tm7 Tm 0.50419 0.00837 0.30825 1.00000
  Tm8 Tm 0.89157 0.29848 0.48922 1.00000
  Tm9 Tm 0.40692 0.29848 0.48922 1.00000
  Tm10 Tm 0.91593 0.31369 0.08013 1.00000
  Tm11 Tm 0.39775 0.31369 0.08013 1.00000
  Tm12 Tm 0.04277 0.08554 0.81451 1.00000
  Tl1 Tl 0.22901 0.45803 0.74904 1.00000
  Tl2 Tl 0.29980 0.59959 0.23515 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Tl4 Tl 0.70020 0.40041 0.76485 1.00000
  Tl5 Tl 0.77099 0.54197 0.25096 1.00000
  Ag1 Ag 0.68349 0.00000 0.00000 1.00000
  Ag2 Ag 0.31651 1.00000 1.00000 1.00000
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