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Tm2Th2Tl

Alexandria ALEX

Alex-ID: agm045962074 · Space group: I4/mmm (#139)

Basic Information

Formula
Tm2Th2Tl
Alex-ID
agm045962074
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
147.45
ų
Cell a
11.8703
Å
Cell b
11.8703
Å
Cell c
11.8703
Å
α angle
162.73
°
β angle
162.73
°
γ angle
24.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Th2Tl
Tm
2.00 · 40.0%
Th
2.00 · 40.0%
Tl
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0183
eV/atom
Formation energy
-0.1380
eV/atom
Corrected total energy
-26.8438
eV
Raw total energy
-26.8438
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1218
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_417_spg65

Decomposition

Tm2Th Tm5Tl3 Th

Computed at

2025-04-15 22:51:50

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: agm045962074).

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 agm045962074
data_agm045962074
_cell_length_a     11.87034
_cell_length_b     11.87034
_cell_length_c     11.87034
_cell_angle_alpha  162.72534
_cell_angle_beta   162.72534
_cell_angle_gamma  24.52442
_cell_volume       147.45109
_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 0.59083 0.59083 0.00000 1.00000
  Tm2 Tm 0.40917 0.40917 0.00000 1.00000
  Th1 Th 0.80367 0.80367 0.00000 1.00000
  Th2 Th 0.19633 0.19633 0.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
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