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Tm(ScSi2)2

Alexandria ALEX

Alex-ID: agm012848854 · Space group: Immm (#71)

Basic Information

Formula
Tm(ScSi2)2
Alex-ID
agm012848854
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
127.26
ų
Cell a
8.8984
Å
Cell b
8.8984
Å
Cell c
3.9744
Å
α angle
77.11
°
β angle
102.89
°
γ angle
155.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm(ScSi2)2
Tm
1.00 · 14.3%
Sc
2.00 · 28.6%
Si
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7240
eV/atom
Corrected total energy
-43.8948
eV
Raw total energy
-43.8948
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2964
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_593_spg12

Decomposition

Tm(ScSi2)2

Computed at

2025-05-22 21:58:42

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: agm012848854).

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 agm012848854
data_agm012848854
_cell_length_a     8.89836
_cell_length_b     8.89836
_cell_length_c     3.97442
_cell_angle_alpha  77.10940
_cell_angle_beta   102.89060
_cell_angle_gamma  155.45797
_cell_volume       127.26072
_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 0.50000 0.00000 1.00000
  Sc1 Sc 0.81643 0.18357 0.81673 1.00000
  Sc2 Sc 0.18357 0.81643 0.18327 1.00000
  Si1 Si 0.65510 0.34490 0.65477 1.00000
  Si2 Si 0.34490 0.65510 0.34523 1.00000
  Si3 Si 0.06839 0.93161 0.56834 1.00000
  Si4 Si 0.93161 0.06839 0.43166 1.00000
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