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Sm3(TmTh2)2

Alexandria ALEX

Alex-ID: agm005663308 · Space group: P-1 (#2)

Basic Information

Formula
Sm3(TmTh2)2
Alex-ID
agm005663308
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
290.80
ų
Cell a
6.2073
Å
Cell b
6.1901
Å
Cell c
12.8342
Å
α angle
135.94
°
β angle
75.94
°
γ angle
120.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3(TmTh2)2
Sm
3.00 · 33.3%
Tm
2.00 · 22.2%
Th
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0721
eV/atom
Formation energy
0.0622
eV/atom
Corrected total energy
-52.2435
eV
Raw total energy
-52.2435
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.0488
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_284_spg2

Decomposition

Sm5(TmTh)2 Tm2Th SmTh4

Computed at

2023-06-30 21:46:15.696771

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: agm005663308).

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 agm005663308
data_agm005663308
_cell_length_a     6.20729
_cell_length_b     6.19013
_cell_length_c     12.83424
_cell_angle_alpha  135.93917
_cell_angle_beta   75.93511
_cell_angle_gamma  120.14659
_cell_volume       290.80422
_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
  Sm1 Sm 0.55692 0.11140 0.66828 1.00000
  Sm2 Sm 0.00000 0.00000 0.00000 1.00000
  Sm3 Sm 0.44308 0.88860 0.33172 1.00000
  Tm1 Tm 0.77660 0.55040 0.33199 1.00000
  Tm2 Tm 0.22340 0.44960 0.66801 1.00000
  Th1 Th 0.66916 0.33168 0.00081 1.00000
  Th2 Th 0.33084 0.66832 0.99919 1.00000
  Th3 Th 0.89670 0.79103 0.66878 1.00000
  Th4 Th 0.10330 0.20897 0.33122 1.00000
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