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Tm6MgTl5

Alexandria ALEX

Alex-ID: agm006111247 · Space group: Immm (#71)

Basic Information

Formula
Tm6MgTl5
Alex-ID
agm006111247
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
315.75
ų
Cell a
5.0240
Å
Cell b
8.3008
Å
Cell c
8.9923
Å
α angle
117.49
°
β angle
106.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6MgTl5
Mg
1.00 · 8.3%
Tm
6.00 · 50.0%
Tl
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0412
eV/atom
Formation energy
-0.2636
eV/atom
Corrected total energy
-43.4186
eV
Raw total energy
-43.4186
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
9.3899
Total magnetisation
0.0043
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Tm5Tl4 TmMgTl

Computed at

2023-09-01 05:59:50.298941

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: agm006111247).

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 agm006111247
data_agm006111247
_cell_length_a     5.02401
_cell_length_b     8.30084
_cell_length_c     8.99235
_cell_angle_alpha  117.48681
_cell_angle_beta   106.22080
_cell_angle_gamma  90.00114
_cell_volume       315.75483
_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 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.83151 0.57735 0.66302 1.00000
  Tm2 Tm 0.83151 0.08568 0.66302 1.00000
  Tm3 Tm 0.50000 0.74039 0.00000 1.00000
  Tm4 Tm 0.50000 0.25961 1.00000 1.00000
  Tm5 Tm 0.16849 0.91432 0.33698 1.00000
  Tm6 Tm 0.16849 0.42265 0.33698 1.00000
  Tl1 Tl 0.65259 0.15259 0.30517 1.00000
  Tl2 Tl 0.33000 0.33000 0.66000 1.00000
  Tl3 Tl 0.00000 0.50000 0.00000 1.00000
  Tl4 Tl 0.67000 0.67000 0.34000 1.00000
  Tl5 Tl 0.34741 0.84741 0.69483 1.00000
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