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TmMg2Tl3

Alexandria ALEX

Alex-ID: agm005723906 · Space group: P2/m (#10)

Basic Information

Formula
TmMg2Tl3
Alex-ID
agm005723906
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
300.63
ų
Cell a
5.1585
Å
Cell b
8.3858
Å
Cell c
7.3600
Å
α angle
90.00
°
β angle
90.00
°
γ angle
70.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmMg2Tl3
Tm
2.00 · 16.7%
Mg
4.00 · 33.3%
Tl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0269
eV/atom
Formation energy
-0.1362
eV/atom
Corrected total energy
-31.1531
eV
Raw total energy
-31.1531
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0426
eV
DOS at Fermi level
5.1025
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2157_spg65

Decomposition

TmMgTl2 Mg2Tl Tl

Computed at

2023-08-22 13:57:44.263472

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: agm005723906).

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 agm005723906
data_agm005723906
_cell_length_a     5.15845
_cell_length_b     8.38582
_cell_length_c     7.36000
_cell_angle_alpha  90.00015
_cell_angle_beta   90.00020
_cell_angle_gamma  70.77880
_cell_volume       300.62978
_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 0.33761 0.31877 1.00000 1.00000
  Tm2 Tm 0.66239 0.68123 0.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.00000 0.50000 1.00000
  Mg3 Mg 0.33589 0.32374 0.50000 1.00000
  Mg4 Mg 0.66411 0.67626 0.50000 1.00000
  Tl1 Tl 0.82895 0.33756 0.73727 1.00000
  Tl2 Tl 0.50000 1.00000 0.26253 1.00000
  Tl3 Tl 0.17105 0.66244 0.26273 1.00000
  Tl4 Tl 0.82895 0.33756 0.26273 1.00000
  Tl5 Tl 0.17105 0.66244 0.73727 1.00000
  Tl6 Tl 0.50000 0.00000 0.73747 1.00000
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