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HEAS Data Platform · Materials Science Database

Tm2Th3Sc8

Alexandria ALEX

Alex-ID: agm003356166 · Space group: C2/m (#12)

Basic Information

Formula
Tm2Th3Sc8
Alex-ID
agm003356166
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
356.98
ų
Cell a
5.6978
Å
Cell b
10.8013
Å
Cell c
8.2752
Å
α angle
130.74
°
β angle
106.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Th3Sc8
Tm
2.00 · 15.4%
Th
3.00 · 23.1%
Sc
8.00 · 61.5%

Energy & Stability

Energy above hull
0.2516
eV/atom
Formation energy
0.1690
eV/atom
Corrected total energy
-79.6651
eV
Raw total energy
-79.6651
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
22.4078
Total magnetisation
0.0037
μB

Additional Information

Prototype ID

A2B3C8_237_spg12

Decomposition

Tm(ThSc3)2 Tm2Th

Computed at

2022-02-03 11:57:12.242096

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: agm003356166).

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 agm003356166
data_agm003356166
_cell_length_a     5.69780
_cell_length_b     10.80131
_cell_length_c     8.27519
_cell_angle_alpha  130.74035
_cell_angle_beta   106.71832
_cell_angle_gamma  90.00000
_cell_volume       356.97971
_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 0.65953 0.30068 0.60136 1.00000
  Tm2 Tm 0.34047 0.69932 0.39864 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Th2 Th 0.00000 0.24355 0.00000 1.00000
  Th3 Th 1.00000 0.75645 1.00000 1.00000
  Sc1 Sc 0.76699 0.56870 0.13741 1.00000
  Sc2 Sc 0.23301 0.43130 0.86259 1.00000
  Sc3 Sc 0.06570 0.16305 0.32610 1.00000
  Sc4 Sc 0.93430 0.83695 0.67390 1.00000
  Sc5 Sc 0.31654 0.57095 0.64712 1.00000
  Sc6 Sc 0.31654 0.07617 0.64712 1.00000
  Sc7 Sc 0.68346 0.92383 0.35288 1.00000
  Sc8 Sc 0.68346 0.42905 0.35288 1.00000
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