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HEAS Data Platform · Materials Science Database

YTmSc3

Alexandria ALEX

Alex-ID: agm003705243 · Space group: C2/m (#12)

Basic Information

Formula
YTmSc3
Alex-ID
agm003705243
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
278.29
ų
Cell a
7.0303
Å
Cell b
7.6128
Å
Cell c
6.4428
Å
α angle
103.05
°
β angle
123.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTmSc3
Y
2.00 · 20.0%
Tm
2.00 · 20.0%
Sc
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1804
eV/atom
Formation energy
0.1774
eV/atom
Corrected total energy
-58.0843
eV
Raw total energy
-58.0843
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
17.6675
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6931_spg12

Decomposition

Y5Tm YTm2 Sc

Computed at

2022-04-17 15:16:49.469920

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: agm003705243).

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 agm003705243
data_agm003705243
_cell_length_a     7.03033
_cell_length_b     7.61278
_cell_length_c     6.44282
_cell_angle_alpha  103.04827
_cell_angle_beta   123.06528
_cell_angle_gamma  90.00000
_cell_volume       278.29361
_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 0.38775 0.78023 0.77550 1.00000
  Y2 Y 0.61225 0.21977 0.22450 1.00000
  Tm1 Tm 0.84894 0.99859 0.69789 1.00000
  Tm2 Tm 0.15106 0.00141 0.30211 1.00000
  Sc1 Sc 0.84423 0.66466 0.27219 1.00000
  Sc2 Sc 0.10354 0.38246 0.20708 1.00000
  Sc3 Sc 0.42796 0.66466 0.27219 1.00000
  Sc4 Sc 0.57204 0.33534 0.72781 1.00000
  Sc5 Sc 0.15577 0.33534 0.72781 1.00000
  Sc6 Sc 0.89646 0.61754 0.79292 1.00000
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