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Tm4Th2Sc3

Alexandria ALEX

Alex-ID: agm005665773 · Space group: C2/c (#15)

Basic Information

Formula
Tm4Th2Sc3
Alex-ID
agm005665773
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
516.92
ų
Cell a
5.9274
Å
Cell b
9.6129
Å
Cell c
9.6137
Å
α angle
71.85
°
β angle
84.54
°
γ angle
84.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4Th2Sc3
Tm
8.00 · 44.4%
Th
4.00 · 22.2%
Sc
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1653
eV/atom
Formation energy
0.1153
eV/atom
Corrected total energy
-101.3749
eV
Raw total energy
-101.3749
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
24.9147
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A2B3C4_422_spg15

Decomposition

Tm(ThSc3)2 Tm Tm2Th

Computed at

2023-06-28 06:07:12.396536

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: agm005665773).

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 agm005665773
data_agm005665773
_cell_length_a     5.92742
_cell_length_b     9.61291
_cell_length_c     9.61373
_cell_angle_alpha  71.84692
_cell_angle_beta   84.53716
_cell_angle_gamma  84.54545
_cell_volume       516.91926
_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 0.51392 0.08475 0.81418 1.00000
  Tm2 Tm 0.98608 0.18583 0.91525 1.00000
  Tm3 Tm 0.48608 0.91525 0.18582 1.00000
  Tm4 Tm 0.01392 0.81417 0.08475 1.00000
  Tm5 Tm 0.65916 0.85713 0.58312 1.00000
  Tm6 Tm 0.84084 0.41688 0.14288 1.00000
  Tm7 Tm 0.34084 0.14287 0.41688 1.00000
  Tm8 Tm 0.15916 0.58312 0.85712 1.00000
  Th1 Th 0.18626 0.74877 0.47401 1.00000
  Th2 Th 0.31374 0.52599 0.25123 1.00000
  Th3 Th 0.81374 0.25123 0.52599 1.00000
  Th4 Th 0.68626 0.47401 0.74877 1.00000
  Sc1 Sc 0.08656 0.93885 0.72770 1.00000
  Sc2 Sc 0.41343 0.27231 0.06116 1.00000
  Sc3 Sc 0.91344 0.06115 0.27230 1.00000
  Sc4 Sc 0.58657 0.72769 0.93884 1.00000
  Sc5 Sc 0.25000 0.38872 0.61128 1.00000
  Sc6 Sc 0.75000 0.61128 0.38872 1.00000
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