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TmMg2Tl3

Alexandria ALEX

Alex-ID: agm040200073 · Space group: Cmmm (#65)

Basic Information

Formula
TmMg2Tl3
Alex-ID
agm040200073
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
151.21
ų
Cell a
5.0524
Å
Cell b
3.9118
Å
Cell c
8.0607
Å
α angle
90.00
°
β angle
108.35
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmMg2Tl3
Tm
1.00 · 16.7%
Mg
2.00 · 33.3%
Tl
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0106
eV/atom
Formation energy
-0.1524
eV/atom
Corrected total energy
-15.6740
eV
Raw total energy
-15.6740
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
2.1472
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1433_spg44

Decomposition

TmMgTl2 Mg2Tl Tl

Computed at

2025-04-15 06:43:56

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: agm040200073).

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 agm040200073
data_agm040200073
_cell_length_a     5.05242
_cell_length_b     3.91177
_cell_length_c     8.06074
_cell_angle_alpha  90.00000
_cell_angle_beta   108.35150
_cell_angle_gamma  90.00000
_cell_volume       151.20957
_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 0.50000 0.00000 0.00000 1.00000
  Mg1 Mg 0.16698 0.00000 0.33432 1.00000
  Mg2 Mg 0.83302 0.00000 0.66568 1.00000
  Tl1 Tl 0.00000 0.50000 0.00000 1.00000
  Tl2 Tl 0.67106 0.50000 0.34015 1.00000
  Tl3 Tl 0.32894 0.50000 0.65985 1.00000
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