Navigation

HEAS Data Platform · Materials Science Database

Y2Tm2ThSc2

Alexandria ALEX

Alex-ID: agm017808674 · Space group: C2/m (#12)

Basic Information

Formula
Y2Tm2ThSc2
Alex-ID
agm017808674
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
206.23
ų
Cell a
8.2015
Å
Cell b
8.2015
Å
Cell c
8.4539
Å
α angle
62.07
°
β angle
117.93
°
γ angle
155.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Tm2ThSc2
Y
2.00 · 28.6%
Tm
2.00 · 28.6%
Th
1.00 · 14.3%
Sc
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0588
eV/atom
Formation energy
0.0155
eV/atom
Corrected total energy
-41.8457
eV
Raw total energy
-41.8457
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0322
eV
DOS at Fermi level
11.4988
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C2D2_47_spg2

Decomposition

Y5Tm YTm2 Tm2Th Tm(ThSc3)2

Computed at

2025-05-28 02:37:42

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: agm017808674).

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 agm017808674
data_agm017808674
_cell_length_a     8.20148
_cell_length_b     8.20148
_cell_length_c     8.45391
_cell_angle_alpha  62.06533
_cell_angle_beta   117.93467
_cell_angle_gamma  155.59304
_cell_volume       206.22509
_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 0.63440 0.36560 0.82603 1.00000
  Y2 Y 0.36560 0.63440 0.17397 1.00000
  Tm1 Tm 0.70206 0.29794 0.29393 1.00000
  Tm2 Tm 0.29794 0.70206 0.70607 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.07085 0.92915 0.43246 1.00000
  Sc2 Sc 0.92915 0.07085 0.56754 1.00000
Get direct link