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Tm2Sc3Sn2

Alexandria ALEX

Alex-ID: agm009643154 · Space group: C2/m (#12)

Basic Information

Formula
Tm2Sc3Sn2
Alex-ID
agm009643154
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
172.77
ų
Cell a
5.8790
Å
Cell b
5.8790
Å
Cell c
7.5601
Å
α angle
84.21
°
β angle
84.21
°
γ angle
41.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Sc3Sn2
Tm
2.00 · 28.6%
Sc
3.00 · 42.9%
Sn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1165
eV/atom
Formation energy
-0.4294
eV/atom
Corrected total energy
-38.9492
eV
Raw total energy
-38.9492
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
7.4408
Total magnetisation
0.7728
μB

Additional Information

Prototype ID

A2B2C3_550_spg2

Decomposition

Tm3Sc2Sn3 Sc

Computed at

2024-04-06 14:57:41

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: agm009643154).

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 agm009643154
data_agm009643154
_cell_length_a     5.87896
_cell_length_b     5.87896
_cell_length_c     7.56010
_cell_angle_alpha  84.21371
_cell_angle_beta   84.21371
_cell_angle_gamma  41.68943
_cell_volume       172.77029
_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 0.86260 0.86260 0.92640 1.00000
  Tm2 Tm 0.13740 0.13740 0.07360 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Sc2 Sc 0.27221 0.27221 0.64181 1.00000
  Sc3 Sc 0.72779 0.72779 0.35819 1.00000
  Sn1 Sn 0.57681 0.57681 0.75865 1.00000
  Sn2 Sn 0.42319 0.42319 0.24135 1.00000
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