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TmScTl

Alexandria ALEX

Alex-ID: agm017352426 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
TmScTl
Alex-ID
agm017352426
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
158.19
ų
Cell a
4.4216
Å
Cell b
4.4216
Å
Cell c
8.0915
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmScTl
Tm
2.00 · 33.3%
Sc
2.00 · 33.3%
Tl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0337
eV/atom
Formation energy
-0.2389
eV/atom
Corrected total energy
-27.7723
eV
Raw total energy
-27.7723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0175
eV
DOS at Fermi level
8.2121
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC_519_spg59

Decomposition

Sc2Tl Tm3Sc2Tl3 Tm

Computed at

2025-04-16 04:16:01

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: agm017352426).

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 agm017352426
data_agm017352426
_cell_length_a     4.42160
_cell_length_b     4.42160
_cell_length_c     8.09151
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       158.19316
_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 0.00000 0.50000 0.84951 1.00000
  Tm2 Tm 0.50000 0.00000 0.15049 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Sc2 Sc 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.00000 0.50000 0.23505 1.00000
  Tl2 Tl 0.50000 0.00000 0.76495 1.00000
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