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Tm2Th4Sc5

Alexandria ALEX

Alex-ID: agm005653210 · Space group: C2/m (#12)

Basic Information

Formula
Tm2Th4Sc5
Alex-ID
agm005653210
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
309.67
ų
Cell a
3.4550
Å
Cell b
10.2238
Å
Cell c
13.3392
Å
α angle
137.94
°
β angle
97.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Th4Sc5
Tm
2.00 · 18.2%
Th
4.00 · 36.4%
Sc
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1058
eV/atom
Formation energy
0.0430
eV/atom
Corrected total energy
-69.8169
eV
Raw total energy
-69.8169
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.0973
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_523_spg12

Decomposition

Tm(ThSc3)2 Tm2Th Th

Computed at

2023-06-24 08:32:12.244649

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: agm005653210).

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 agm005653210
data_agm005653210
_cell_length_a     3.45504
_cell_length_b     10.22384
_cell_length_c     13.33918
_cell_angle_alpha  137.94424
_cell_angle_beta   97.44113
_cell_angle_gamma  90.00002
_cell_volume       309.67303
_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 0.59678 0.73566 0.19355 1.00000
  Tm2 Tm 0.40322 0.26434 0.80645 1.00000
  Th1 Th 0.68106 0.45442 0.36213 1.00000
  Th2 Th 0.04186 0.35635 0.08373 1.00000
  Th3 Th 0.31894 0.54558 0.63787 1.00000
  Th4 Th 0.95814 0.64365 0.91627 1.00000
  Sc1 Sc 0.13665 0.09736 0.27330 1.00000
  Sc2 Sc 0.86335 0.90264 0.72670 1.00000
  Sc3 Sc 0.22779 0.81269 0.45557 1.00000
  Sc4 Sc 0.50000 0.00000 0.00000 1.00000
  Sc5 Sc 0.77221 0.18731 0.54443 1.00000
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