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Tm5Th2Sc5

Alexandria ALEX

Alex-ID: agm005667151 · Space group: C2/m (#12)

Basic Information

Formula
Tm5Th2Sc5
Alex-ID
agm005667151
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
340.50
ų
Cell a
5.5278
Å
Cell b
11.6145
Å
Cell c
6.1679
Å
α angle
90.81
°
β angle
63.38
°
γ angle
76.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm5Th2Sc5
Tm
5.00 · 41.7%
Th
2.00 · 16.7%
Sc
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1832
eV/atom
Formation energy
0.1267
eV/atom
Corrected total energy
-67.3393
eV
Raw total energy
-67.3393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
23.1251
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B5C5_47_spg12

Decomposition

Tm(ThSc3)2 Tm Tm2Th

Computed at

2023-06-19 07:35:27.387799

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: agm005667151).

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 agm005667151
data_agm005667151
_cell_length_a     5.52775
_cell_length_b     11.61454
_cell_length_c     6.16792
_cell_angle_alpha  90.80880
_cell_angle_beta   63.37782
_cell_angle_gamma  76.23343
_cell_volume       340.50069
_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 0.67973 0.23901 0.40153 1.00000
  Tm2 Tm 0.99635 0.25954 0.74775 1.00000
  Tm3 Tm 0.00365 0.74046 0.25225 1.00000
  Tm4 Tm 0.32027 0.76099 0.59847 1.00000
  Tm5 Tm 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.34737 0.48945 0.81580 1.00000
  Th2 Th 0.65263 0.51055 0.18420 1.00000
  Sc1 Sc 0.00000 0.50000 0.50000 1.00000
  Sc2 Sc 0.64721 0.77113 0.93446 1.00000
  Sc3 Sc 0.31943 0.00880 0.35234 1.00000
  Sc4 Sc 0.68057 0.99120 0.64766 1.00000
  Sc5 Sc 0.35279 0.22887 0.06554 1.00000
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