Navigation

HEAS Data Platform · Materials Science Database

Tm5ScTlIn2

Alexandria ALEX

Alex-ID: agm005176845 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Tm5ScTlIn2
Alex-ID
agm005176845
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
498.32
ų
Cell a
8.0684
Å
Cell b
8.0684
Å
Cell c
9.5470
Å
α angle
115.00
°
β angle
115.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm5ScTlIn2
Tm
10.00 · 55.6%
Sc
2.00 · 11.1%
Tl
2.00 · 11.1%
In
4.00 · 22.2%

Energy & Stability

Energy above hull
0.3062
eV/atom
Formation energy
-0.0105
eV/atom
Corrected total energy
-73.3780
eV
Raw total energy
-73.3780
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
19.1305
Total magnetisation
1.1640
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

TmScIn Tm2In Tm3Sc2Tl3 Tm

Computed at

2023-01-19 13:53:56.346509

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: agm005176845).

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 agm005176845
data_agm005176845
_cell_length_a     8.06843
_cell_length_b     8.06843
_cell_length_c     9.54699
_cell_angle_alpha  114.99656
_cell_angle_beta   114.99656
_cell_angle_gamma  90.00000
_cell_volume       498.32126
_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 0.92803 0.42803 0.27613 1.00000
  Tm2 Tm 0.65190 0.15190 0.72387 1.00000
  Tm3 Tm 0.07197 0.57197 0.72387 1.00000
  Tm4 Tm 0.15190 0.07197 0.72387 1.00000
  Tm5 Tm 0.57197 0.65190 0.72387 1.00000
  Tm6 Tm 0.84810 0.92803 0.27613 1.00000
  Tm7 Tm 0.42803 0.34810 0.27613 1.00000
  Tm8 Tm 0.34810 0.84810 0.27613 1.00000
  Tm9 Tm 0.50000 0.50000 0.00000 1.00000
  Tm10 Tm 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.25000 0.75000 0.50000 1.00000
  Sc2 Sc 0.75000 0.25000 0.50000 1.00000
  Tl1 Tl 0.25000 0.25000 0.50000 1.00000
  Tl2 Tl 0.75000 0.75000 0.50000 1.00000
  In1 In 0.11683 0.38317 0.00000 1.00000
  In2 In 0.61683 0.11683 1.00000 1.00000
  In3 In 0.38317 0.88317 0.00000 1.00000
  In4 In 0.88317 0.61683 0.00000 1.00000
Get direct link