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TmThSc4

Alexandria ALEX

Alex-ID: agm005753357 · Space group: Pmmm (#47)

Basic Information

Formula
TmThSc4
Alex-ID
agm005753357
Elements
3
Sites
6
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
159.97
ų
Cell a
6.2371
Å
Cell b
5.2804
Å
Cell c
11.0632
Å
α angle
61.47
°
β angle
75.78
°
γ angle
32.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmThSc4
Tm
1.00 · 16.7%
Th
1.00 · 16.7%
Sc
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1007
eV/atom
Formation energy
0.0347
eV/atom
Corrected total energy
-37.0118
eV
Raw total energy
-37.0117
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9890
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC4_1118_spg47

Decomposition

Tm(ThSc3)2 Tm Sc

Computed at

2023-07-31 06:11:46.022573

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: agm005753357).

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 agm005753357
data_agm005753357
_cell_length_a     6.23709
_cell_length_b     5.28036
_cell_length_c     11.06321
_cell_angle_alpha  61.46809
_cell_angle_beta   75.77981
_cell_angle_gamma  32.10600
_cell_volume       159.97162
_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 0.50000 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.66845 0.66430 0.16751 1.00000
  Sc2 Sc 0.33155 0.33570 0.83249 1.00000
  Sc3 Sc 0.16412 0.16984 0.66582 1.00000
  Sc4 Sc 0.83588 0.83016 0.33418 1.00000
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