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TmSc4Tl

Alexandria ALEX

Alex-ID: agm003736734 · Space group: C2/c (#15)

Basic Information

Formula
TmSc4Tl
Alex-ID
agm003736734
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
297.71
ų
Cell a
5.6960
Å
Cell b
5.6960
Å
Cell c
11.0487
Å
α angle
104.14
°
β angle
104.14
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmSc4Tl
Tm
2.00 · 16.7%
Sc
8.00 · 66.7%
Tl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0933
eV/atom
Formation energy
-0.0444
eV/atom
Corrected total energy
-64.8605
eV
Raw total energy
-64.8605
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
21.5197
Total magnetisation
1.0168
μB

Additional Information

Prototype ID

ABC4_1166_spg15

Decomposition

Sc2Tl Tm Sc

Computed at

2022-04-19 00:02:41.005231

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: agm003736734).

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 agm003736734
data_agm003736734
_cell_length_a     5.69600
_cell_length_b     5.69600
_cell_length_c     11.04874
_cell_angle_alpha  104.14477
_cell_angle_beta   104.14477
_cell_angle_gamma  59.95800
_cell_volume       297.70755
_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 0.50000 0.00000 0.50000 1.00000
  Tm2 Tm 0.00000 0.50000 0.00000 1.00000
  Sc1 Sc 0.24972 0.42434 0.74939 1.00000
  Sc2 Sc 0.16652 0.66982 0.49608 1.00000
  Sc3 Sc 0.83348 0.33018 0.50392 1.00000
  Sc4 Sc 0.42434 0.24972 0.24939 1.00000
  Sc5 Sc 0.57566 0.75028 0.75061 1.00000
  Sc6 Sc 0.33018 0.83348 0.00392 1.00000
  Sc7 Sc 0.66982 0.16652 0.99608 1.00000
  Sc8 Sc 0.75028 0.57566 0.25061 1.00000
  Tl1 Tl 0.08001 0.91999 0.25000 1.00000
  Tl2 Tl 0.91999 0.08001 0.75000 1.00000
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