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Tm2Th5Sc12

Alexandria ALEX

Alex-ID: agm003371192 · Space group: Immm (#71)

Basic Information

Formula
Tm2Th5Sc12
Alex-ID
agm003371192
Elements
3
Sites
19
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
525.29
ų
Cell a
7.1761
Å
Cell b
9.8359
Å
Cell c
9.2430
Å
α angle
62.12
°
β angle
90.00
°
γ angle
111.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Th5Sc12
Tm
2.00 · 10.5%
Th
5.00 · 26.3%
Sc
12.00 · 63.2%

Energy & Stability

Energy above hull
0.2944
eV/atom
Formation energy
0.2111
eV/atom
Corrected total energy
-118.0226
eV
Raw total energy
-118.0226
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0138
eV
DOS at Fermi level
32.7560
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

A2B5C12_189_spg12

Decomposition

Tm(ThSc3)2 Th

Computed at

2022-02-07 15:44:02.364670

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: agm003371192).

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 agm003371192
data_agm003371192
_cell_length_a     7.17605
_cell_length_b     9.83592
_cell_length_c     9.24296
_cell_angle_alpha  62.12300
_cell_angle_beta   90.00000
_cell_angle_gamma  111.39455
_cell_volume       525.29160
_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 0.69986 0.00000 1.00000 1.00000
  Tm2 Tm 0.30014 1.00000 0.00000 1.00000
  Th1 Th 0.19451 0.38902 0.80558 1.00000
  Th2 Th 0.30604 0.61209 0.19427 1.00000
  Th3 Th 0.00000 0.00000 0.50000 1.00000
  Th4 Th 0.69396 0.38791 0.80573 1.00000
  Th5 Th 0.80549 0.61098 0.19442 1.00000
  Sc1 Sc 0.99952 0.99905 0.19097 1.00000
  Sc2 Sc 0.08559 0.68910 0.84231 1.00000
  Sc3 Sc 0.60351 0.68910 0.84231 1.00000
  Sc4 Sc 0.08565 0.68871 0.46951 1.00000
  Sc5 Sc 0.60306 0.68871 0.46951 1.00000
  Sc6 Sc 0.49997 0.99994 0.66572 1.00000
  Sc7 Sc 0.50003 0.00006 0.33428 1.00000
  Sc8 Sc 0.91435 0.31129 0.53049 1.00000
  Sc9 Sc 0.39694 0.31129 0.53049 1.00000
  Sc10 Sc 0.91441 0.31090 0.15769 1.00000
  Sc11 Sc 0.39649 0.31090 0.15769 1.00000
  Sc12 Sc 0.00048 0.00095 0.80903 1.00000
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