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Tm2ThSc6

Alexandria ALEX

Alex-ID: agm005690907 · Space group: C2/m (#12)

Basic Information

Formula
Tm2ThSc6
Alex-ID
agm005690907
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
240.07
ų
Cell a
3.5085
Å
Cell b
8.4030
Å
Cell c
9.2722
Å
α angle
63.06
°
β angle
85.54
°
γ angle
80.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2ThSc6
Tm
2.00 · 22.2%
Th
1.00 · 11.1%
Sc
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1642
eV/atom
Formation energy
0.1202
eV/atom
Corrected total energy
-53.2726
eV
Raw total energy
-53.2726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
16.4200
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2C6_733_spg12

Decomposition

Tm(ThSc3)2 Tm Sc

Computed at

2023-07-09 11:26:59.472813

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: agm005690907).

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 agm005690907
data_agm005690907
_cell_length_a     3.50847
_cell_length_b     8.40303
_cell_length_c     9.27218
_cell_angle_alpha  63.05524
_cell_angle_beta   85.53941
_cell_angle_gamma  80.11708
_cell_volume       240.06915
_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 0.50000 0.81929 0.36142 1.00000
  Tm2 Tm 0.50000 0.18071 0.63858 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.14368 0.82397 0.68568 1.00000
  Sc2 Sc 0.85632 0.17603 0.31432 1.00000
  Sc3 Sc 0.33702 0.34453 0.00000 1.00000
  Sc4 Sc 0.14368 0.50965 0.31432 1.00000
  Sc5 Sc 0.85632 0.49035 0.68568 1.00000
  Sc6 Sc 0.66298 0.65547 1.00000 1.00000
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