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HEAS Data Platform · Materials Science Database

Tm6Tl2Ag

Alexandria ALEX

Alex-ID: agm003489415 · Space group: P4_2/mnm (#136)

Basic Information

Formula
Tm6Tl2Ag
Alex-ID
agm003489415
Elements
3
Sites
18
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
487.32
ų
Cell a
5.0034
Å
Cell b
9.8689
Å
Cell c
9.8691
Å
α angle
90.00
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6Tl2Ag
Tm
12.00 · 66.7%
Tl
4.00 · 22.2%
Ag
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0526
eV/atom
Formation energy
-0.1939
eV/atom
Corrected total energy
-72.3165
eV
Raw total energy
-72.3165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
21.2471
Total magnetisation
0.5894
μB

Additional Information

Prototype ID

AB2C6_659_spg136

Decomposition

Tm5Tl3 Tm TmAg

Computed at

2022-02-23 09:58:03.087495

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: agm003489415).

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 agm003489415
data_agm003489415
_cell_length_a     5.00340
_cell_length_b     9.86892
_cell_length_c     9.86905
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00577
_cell_angle_gamma  90.00000
_cell_volume       487.31510
_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 0.99999 0.02202 0.17607 1.00000
  Tm2 Tm 0.00000 0.67595 0.52220 1.00000
  Tm3 Tm 0.00001 0.62306 0.87735 1.00000
  Tm4 Tm 0.49999 0.12306 0.62265 1.00000
  Tm5 Tm 0.50000 0.17595 0.97780 1.00000
  Tm6 Tm 0.50001 0.52202 0.32393 1.00000
  Tm7 Tm 0.00001 0.97798 0.82393 1.00000
  Tm8 Tm 1.00000 0.32405 0.47780 1.00000
  Tm9 Tm 0.99999 0.37694 0.12265 1.00000
  Tm10 Tm 0.50001 0.87694 0.37735 1.00000
  Tm11 Tm 0.50000 0.82405 0.02220 1.00000
  Tm12 Tm 0.49999 0.47798 0.67607 1.00000
  Tl1 Tl 0.00004 0.29723 0.79692 1.00000
  Tl2 Tl 0.49996 0.79723 0.70308 1.00000
  Tl3 Tl 0.50004 0.20277 0.29692 1.00000
  Tl4 Tl 0.99996 0.70277 0.20308 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.00000 0.00000 0.50000 1.00000
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