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HEAS Data Platform · Materials Science Database

Tm5Mg2Tl

Alexandria ALEX

Alex-ID: agm003474530 · Space group: I4/mcm (#140)

Basic Information

Formula
Tm5Mg2Tl
Alex-ID
agm003474530
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
445.70
ų
Cell a
8.2913
Å
Cell b
8.2913
Å
Cell c
8.7411
Å
α angle
118.31
°
β angle
118.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm5Mg2Tl
Tm
10.00 · 62.5%
Mg
4.00 · 25.0%
Tl
2.00 · 12.5%

Energy & Stability

Energy above hull
0.1156
eV/atom
Formation energy
-0.0200
eV/atom
Corrected total energy
-56.1459
eV
Raw total energy
-56.1459
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
22.2316
Total magnetisation
0.0042
μB

Additional Information

Prototype ID

AB2C5_62_spg140

Decomposition

Tm2Mg Tm5Tl3 TmMgTl

Computed at

2022-02-21 03:02:57.832775

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: agm003474530).

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 agm003474530
data_agm003474530
_cell_length_a     8.29128
_cell_length_b     8.29128
_cell_length_c     8.74109
_cell_angle_alpha  118.31182
_cell_angle_beta   118.31182
_cell_angle_gamma  90.00000
_cell_volume       445.70098
_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 0.49400 0.68898 0.68298 1.00000
  Tm2 Tm 0.81102 0.00600 0.31702 1.00000
  Tm3 Tm 0.00000 0.00000 0.00000 1.00000
  Tm4 Tm 0.50000 0.50000 0.00000 1.00000
  Tm5 Tm 0.18898 0.99400 0.68298 1.00000
  Tm6 Tm 0.68898 0.18898 0.68298 1.00000
  Tm7 Tm 0.99400 0.49400 0.68298 1.00000
  Tm8 Tm 0.31102 0.81102 0.31702 1.00000
  Tm9 Tm 0.00600 0.50600 0.31702 1.00000
  Tm10 Tm 0.50600 0.31102 0.31702 1.00000
  Mg1 Mg 0.13864 0.36136 1.00000 1.00000
  Mg2 Mg 0.63864 0.13864 0.00000 1.00000
  Mg3 Mg 0.36136 0.86136 1.00000 1.00000
  Mg4 Mg 0.86136 0.63864 0.00000 1.00000
  Tl1 Tl 0.75000 0.75000 0.50000 1.00000
  Tl2 Tl 0.25000 0.25000 0.50000 1.00000
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