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Tm2Th5Sc12

Alexandria ALEX

Alex-ID: agm005657977 · Space group: C2/m (#12)

Basic Information

Formula
Tm2Th5Sc12
Alex-ID
agm005657977
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
521.62
ų
Cell a
10.6514
Å
Cell b
13.4856
Å
Cell c
9.7760
Å
α angle
147.17
°
β angle
90.00
°
γ angle
113.26
°

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
0.1948
eV/atom
Formation energy
0.1115
eV/atom
Corrected total energy
-119.9140
eV
Raw total energy
-119.9140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
31.6080
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

A2B5C12_86_spg12

Decomposition

Tm(ThSc3)2 Th

Computed at

2023-06-26 07:59:20.931555

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: agm005657977).

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 agm005657977
data_agm005657977
_cell_length_a     10.65140
_cell_length_b     13.48560
_cell_length_c     9.77597
_cell_angle_alpha  147.16853
_cell_angle_beta   90.00000
_cell_angle_gamma  113.26085
_cell_volume       521.62390
_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 0.73536 0.00000 0.00000 1.00000
  Tm2 Tm 0.26464 0.00000 0.00000 1.00000
  Th1 Th 0.26779 0.53558 0.56294 1.00000
  Th2 Th 0.33608 0.67216 0.06987 1.00000
  Th3 Th 0.00000 0.00000 0.50000 1.00000
  Th4 Th 0.66392 0.32784 0.93013 1.00000
  Th5 Th 0.73221 0.46442 0.43706 1.00000
  Sc1 Sc 0.03123 0.06245 0.24438 1.00000
  Sc2 Sc 0.03177 0.63188 0.86280 1.00000
  Sc3 Sc 0.60011 0.63188 0.86280 1.00000
  Sc4 Sc 0.14060 0.78548 0.39056 1.00000
  Sc5 Sc 0.64488 0.78548 0.39056 1.00000
  Sc6 Sc 0.39683 0.79365 0.55137 1.00000
  Sc7 Sc 0.60317 0.20635 0.44863 1.00000
  Sc8 Sc 0.85940 0.21452 0.60944 1.00000
  Sc9 Sc 0.35512 0.21452 0.60944 1.00000
  Sc10 Sc 0.96823 0.36812 0.13720 1.00000
  Sc11 Sc 0.39989 0.36812 0.13720 1.00000
  Sc12 Sc 0.96877 0.93755 0.75562 1.00000
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