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Y(Tm2Sc)2

Alexandria ALEX

Alex-ID: agm017458732 · Space group: C2/m (#12)

Basic Information

Formula
Y(Tm2Sc)2
Alex-ID
agm017458732
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
202.17
ų
Cell a
8.2089
Å
Cell b
8.2089
Å
Cell c
8.4133
Å
α angle
61.50
°
β angle
118.50
°
γ angle
155.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(Tm2Sc)2
Y
1.00 · 14.3%
Tm
4.00 · 57.1%
Sc
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0369
eV/atom
Formation energy
0.0325
eV/atom
Corrected total energy
-36.7849
eV
Raw total energy
-36.7849
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
12.4287
Total magnetisation
-0.0032
μB

Additional Information

Prototype ID

AB2C4_44_spg2

Decomposition

YTm7 YTm2 Sc

Computed at

2025-06-27 09:20:22

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: agm017458732).

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 agm017458732
data_agm017458732
_cell_length_a     8.20891
_cell_length_b     8.20891
_cell_length_c     8.41329
_cell_angle_alpha  61.50090
_cell_angle_beta   118.49910
_cell_angle_gamma  155.88734
_cell_volume       202.17411
_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
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Tm1 Tm 0.70512 0.29488 0.79722 1.00000
  Tm2 Tm 0.29488 0.70512 0.20278 1.00000
  Tm3 Tm 0.63829 0.36171 0.32398 1.00000
  Tm4 Tm 0.36171 0.63829 0.67602 1.00000
  Sc1 Sc 0.06940 0.93060 0.93231 1.00000
  Sc2 Sc 0.93060 0.06940 0.06769 1.00000
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