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HEAS Data Platform · Materials Science Database

Tm3Mg3Tl2Zn

Alexandria ALEX

Alex-ID: agm034872183 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Tm3Mg3Tl2Zn
Alex-ID
agm034872183
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
216.24
ų
Cell a
7.5183
Å
Cell b
7.5183
Å
Cell c
4.4173
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Mg3Tl2Zn
Tm
3.00 · 33.3%
Mg
3.00 · 33.3%
Tl
2.00 · 22.2%
Zn
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2852
eV/atom
Corrected total energy
-26.7755
eV
Raw total energy
-26.7755
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7920
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_46_spg189

Decomposition

Tm3Mg3Tl2Zn

Computed at

2025-01-04 12:30:36

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: agm034872183).

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 agm034872183
data_agm034872183
_cell_length_a     7.51829
_cell_length_b     7.51829
_cell_length_c     4.41733
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       216.23602
_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 0.41737 0.00000 0.50000 1.00000
  Tm2 Tm 0.58263 0.58263 0.50000 1.00000
  Tm3 Tm 0.00000 0.41737 0.50000 1.00000
  Mg1 Mg 0.00000 0.76391 0.00000 1.00000
  Mg2 Mg 0.23609 0.23609 0.00000 1.00000
  Mg3 Mg 0.76391 0.00000 0.00000 1.00000
  Tl1 Tl 0.66667 0.33333 0.00000 1.00000
  Tl2 Tl 0.33333 0.66667 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
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