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Tm2MgTl3

Alexandria ALEX

Alex-ID: agm030991316 · Space group: Cmmm (#65)

Basic Information

Formula
Tm2MgTl3
Alex-ID
agm030991316
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
154.31
ų
Cell a
7.8935
Å
Cell b
7.8935
Å
Cell c
4.7839
Å
α angle
90.00
°
β angle
90.00
°
γ angle
148.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2MgTl3
Tm
2.00 · 33.3%
Mg
1.00 · 16.7%
Tl
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0175
eV/atom
Formation energy
-0.2355
eV/atom
Corrected total energy
-19.0494
eV
Raw total energy
-19.0494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0600
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_57_spg65

Decomposition

TmTl3 TmMgTl TmTl

Computed at

2025-04-13 16:43:29

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: agm030991316).

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 agm030991316
data_agm030991316
_cell_length_a     7.89346
_cell_length_b     7.89346
_cell_length_c     4.78388
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  148.82161
_cell_volume       154.31076
_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 0.15898 0.84102 0.50000 1.00000
  Tm2 Tm 0.84102 0.15898 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.33211 0.66789 0.00000 1.00000
  Tl2 Tl 0.66789 0.33211 0.00000 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
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