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Tm3MgTl4

Alexandria ALEX

Alex-ID: agm005961895 · Space group: I4/mmm (#139)

Basic Information

Formula
Tm3MgTl4
Alex-ID
agm005961895
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
206.92
ų
Cell a
5.2297
Å
Cell b
5.2294
Å
Cell c
8.4205
Å
α angle
108.07
°
β angle
108.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3MgTl4
Mg
1.00 · 12.5%
Tm
3.00 · 37.5%
Tl
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0253
eV/atom
Formation energy
-0.2380
eV/atom
Corrected total energy
-26.3784
eV
Raw total energy
-26.3784
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
5.8247
Total magnetisation
0.1413
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

TmTl3 TmMgTl TmTl

Computed at

2023-09-30 04:27:43.807299

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: agm005961895).

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 agm005961895
data_agm005961895
_cell_length_a     5.22971
_cell_length_b     5.22941
_cell_length_c     8.42047
_cell_angle_alpha  108.06679
_cell_angle_beta   108.09146
_cell_angle_gamma  90.00000
_cell_volume       206.92295
_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
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Tm1 Tm 0.00000 0.50000 0.00000 1.00000
  Tm2 Tm 0.74451 0.24503 0.48902 1.00000
  Tm3 Tm 0.25549 0.75497 0.51098 1.00000
  Tl1 Tl 0.37788 0.37696 0.75576 1.00000
  Tl2 Tl 0.62212 0.62304 0.24424 1.00000
  Tl3 Tl 0.12213 0.12240 0.24426 1.00000
  Tl4 Tl 0.87787 0.87760 0.75574 1.00000
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