Navigation

HEAS Data Platform · Materials Science Database

Tm(ScTe)2

Alexandria ALEX

Alex-ID: agm003402003 · Space group: Imma (#74)

Basic Information

Formula
Tm(ScTe)2
Alex-ID
agm003402003
Elements
3
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
272.49
ų
Cell a
7.7975
Å
Cell b
7.7975
Å
Cell c
5.5446
Å
α angle
110.75
°
β angle
110.75
°
γ angle
102.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm(ScTe)2
Tm
2.00 · 20.0%
Sc
4.00 · 40.0%
Te
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2097
eV/atom
Formation energy
-0.7668
eV/atom
Corrected total energy
-54.5041
eV
Raw total energy
-54.5041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
6.2156
Total magnetisation
-0.0027
μB

Additional Information

Prototype ID

AB2C2_1390_spg74

Decomposition

Tm5Te6 Sc2Te TmSc2Te

Computed at

2022-02-11 21:34:21.374954

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: agm003402003).

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 agm003402003
data_agm003402003
_cell_length_a     7.79753
_cell_length_b     7.79753
_cell_length_c     5.54455
_cell_angle_alpha  110.75265
_cell_angle_beta   110.75265
_cell_angle_gamma  102.00950
_cell_volume       272.49192
_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 0.90998 0.59002 0.75000 1.00000
  Tm2 Tm 0.09002 0.40998 0.25000 1.00000
  Sc1 Sc 0.21885 0.89655 0.55663 1.00000
  Sc2 Sc 0.39655 0.71885 0.05663 1.00000
  Sc3 Sc 0.78115 0.10345 0.44337 1.00000
  Sc4 Sc 0.60345 0.28115 0.94337 1.00000
  Te1 Te 0.19943 0.30057 0.75000 1.00000
  Te2 Te 0.38238 0.11762 0.25000 1.00000
  Te3 Te 0.61762 0.88238 0.75000 1.00000
  Te4 Te 0.80057 0.69943 0.25000 1.00000
Get direct link