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Tm2Th5Sc4

Alexandria ALEX

Alex-ID: agm005643423 · Space group: C2/m (#12)

Basic Information

Formula
Tm2Th5Sc4
Alex-ID
agm005643423
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
318.91
ų
Cell a
3.5093
Å
Cell b
9.1763
Å
Cell c
12.3380
Å
α angle
113.31
°
β angle
115.24
°
γ angle
67.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Th5Sc4
Tm
2.00 · 18.2%
Th
5.00 · 45.5%
Sc
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0992
eV/atom
Formation energy
0.0480
eV/atom
Corrected total energy
-70.8535
eV
Raw total energy
-70.8535
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
17.2637
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

A2B4C5_723_spg12

Decomposition

Tm(ThSc3)2 Tm2Th Th

Computed at

2023-06-24 08:27:36.527804

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: agm005643423).

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 agm005643423
data_agm005643423
_cell_length_a     3.50928
_cell_length_b     9.17634
_cell_length_c     12.33803
_cell_angle_alpha  113.30521
_cell_angle_beta   115.23670
_cell_angle_gamma  67.48756
_cell_volume       318.90777
_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 0.91668 0.04316 0.63937 1.00000
  Tm2 Tm 0.08332 0.95684 0.36063 1.00000
  Th1 Th 0.82721 0.59270 0.28068 1.00000
  Th2 Th 0.55060 0.21873 0.17928 1.00000
  Th3 Th 0.00000 0.50000 0.00000 1.00000
  Th4 Th 0.44940 0.78127 0.82072 1.00000
  Th5 Th 0.17279 0.40730 0.71932 1.00000
  Sc1 Sc 0.64690 0.67682 0.54956 1.00000
  Sc2 Sc 0.71586 0.14587 0.90753 1.00000
  Sc3 Sc 0.35310 0.32318 0.45044 1.00000
  Sc4 Sc 0.28414 0.85413 0.09247 1.00000
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