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Tm5ThSc4

Alexandria ALEX

Alex-ID: agm006110144 · Space group: C2/m (#12)

Basic Information

Formula
Tm5ThSc4
Alex-ID
agm006110144
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
280.22
ų
Cell a
3.3787
Å
Cell b
10.8990
Å
Cell c
11.4333
Å
α angle
137.02
°
β angle
98.49
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm5ThSc4
Tm
5.00 · 50.0%
Th
1.00 · 10.0%
Sc
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0768
eV/atom
Formation energy
0.0372
eV/atom
Corrected total energy
-54.7340
eV
Raw total energy
-54.7340
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.8104
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB4C5_282_spg12

Decomposition

Tm(ThSc3)2 Tm Sc

Computed at

2023-10-18 01:05:12

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: agm006110144).

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 agm006110144
data_agm006110144
_cell_length_a     3.37872
_cell_length_b     10.89899
_cell_length_c     11.43329
_cell_angle_alpha  137.01995
_cell_angle_beta   98.48652
_cell_angle_gamma  90.00772
_cell_volume       280.21769
_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 0.20973 0.30028 0.41926 1.00000
  Tm2 Tm 0.19057 0.80156 0.38128 1.00000
  Tm3 Tm 0.80943 0.19844 0.61872 1.00000
  Tm4 Tm 0.50000 0.50000 0.00000 1.00000
  Tm5 Tm 0.79027 0.69972 0.58074 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Sc1 Sc 0.60399 0.91001 0.20839 1.00000
  Sc2 Sc 0.08078 0.36808 0.16158 1.00000
  Sc3 Sc 0.39601 0.08999 0.79161 1.00000
  Sc4 Sc 0.91922 0.63192 0.83842 1.00000
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