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Tm(Th2Sc3)2

Alexandria ALEX

Alex-ID: agm003662341 · Space group: P-6m2 (#187)

Basic Information

Formula
Tm(Th2Sc3)2
Alex-ID
agm003662341
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
327.38
ų
Cell a
5.0819
Å
Cell b
8.6248
Å
Cell c
8.6248
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm(Th2Sc3)2
Tm
1.00 · 9.1%
Th
4.00 · 36.4%
Sc
6.00 · 54.5%

Energy & Stability

Energy above hull
0.5578
eV/atom
Formation energy
0.4858
eV/atom
Corrected total energy
-66.8061
eV
Raw total energy
-66.8061
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.0271
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB4C6_3_spg187

Decomposition

Tm(ThSc3)2 Th

Computed at

2022-04-08 13:20:13.850054

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: agm003662341).

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 agm003662341
data_agm003662341
_cell_length_a     5.08186
_cell_length_b     8.62476
_cell_length_c     8.62476
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       327.37659
_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 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.50000 0.80455 0.60910 1.00000
  Th2 Th 0.50000 0.39090 0.19545 1.00000
  Th3 Th 0.50000 0.80455 0.19545 1.00000
  Th4 Th 0.00000 0.33333 0.66667 1.00000
  Sc1 Sc 0.00000 0.53860 0.07720 1.00000
  Sc2 Sc 0.50000 0.57598 0.78799 1.00000
  Sc3 Sc 0.00000 0.53860 0.46140 1.00000
  Sc4 Sc 0.00000 0.92280 0.46140 1.00000
  Sc5 Sc 0.50000 0.21201 0.78799 1.00000
  Sc6 Sc 0.50000 0.21201 0.42402 1.00000
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