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Tm5Th5Sc2

Alexandria ALEX

Alex-ID: agm003374488 · Space group: C2/m (#12)

Basic Information

Formula
Tm5Th5Sc2
Alex-ID
agm003374488
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
364.12
ų
Cell a
5.5280
Å
Cell b
6.5001
Å
Cell c
11.8199
Å
α angle
106.87
°
β angle
90.00
°
γ angle
115.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm5Th5Sc2
Tm
5.00 · 41.7%
Th
5.00 · 41.7%
Sc
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1118
eV/atom
Formation energy
0.0794
eV/atom
Corrected total energy
-71.1800
eV
Raw total energy
-71.1800
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.7136
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B5C5_28_spg12

Decomposition

Tm(ThSc3)2 Tm2Th Th

Computed at

2022-02-08 21:26:49.091277

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: agm003374488).

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 agm003374488
data_agm003374488
_cell_length_a     5.52799
_cell_length_b     6.50007
_cell_length_c     11.81992
_cell_angle_alpha  106.86695
_cell_angle_beta   90.00000
_cell_angle_gamma  115.16494
_cell_volume       364.11855
_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 0.50000 0.00000 0.50000 1.00000
  Tm2 Tm 0.70618 0.41235 0.04124 1.00000
  Tm3 Tm 0.54164 0.08327 0.21420 1.00000
  Tm4 Tm 0.45836 0.91673 0.78580 1.00000
  Tm5 Tm 0.29382 0.58765 0.95876 1.00000
  Th1 Th 0.19993 0.39987 0.53608 1.00000
  Th2 Th 0.74991 0.49983 0.75353 1.00000
  Th3 Th 0.25009 0.50017 0.24647 1.00000
  Th4 Th 0.80007 0.60013 0.46392 1.00000
  Th5 Th 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.04656 0.09311 0.71488 1.00000
  Sc2 Sc 0.95344 0.90689 0.28512 1.00000
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