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Sm4Tm3Th2

Alexandria ALEX

Alex-ID: agm005652679 · Space group: C2/c (#15)

Basic Information

Formula
Sm4Tm3Th2
Alex-ID
agm005652679
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
580.74
ų
Cell a
6.1549
Å
Cell b
9.9964
Å
Cell c
9.9964
Å
α angle
72.24
°
β angle
83.96
°
γ angle
83.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Tm3Th2
Sm
8.00 · 44.4%
Tm
6.00 · 33.3%
Th
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1302
eV/atom
Formation energy
0.1200
eV/atom
Corrected total energy
-92.1476
eV
Raw total energy
-92.1476
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
26.4587
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_295_spg15

Decomposition

Sm5(TmTh)2 Tm2Th Sm

Computed at

2023-06-28 21:10:38.654755

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: agm005652679).

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 agm005652679
data_agm005652679
_cell_length_a     6.15488
_cell_length_b     9.99641
_cell_length_c     9.99641
_cell_angle_alpha  72.23789
_cell_angle_beta   83.96367
_cell_angle_gamma  83.96370
_cell_volume       580.74344
_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 0.51580 0.08821 0.81125 1.00000
  Sm2 Sm 0.98420 0.18875 0.91179 1.00000
  Sm3 Sm 0.48420 0.91179 0.18875 1.00000
  Sm4 Sm 0.01580 0.81125 0.08821 1.00000
  Sm5 Sm 0.65425 0.85121 0.58107 1.00000
  Sm6 Sm 0.84575 0.41893 0.14879 1.00000
  Sm7 Sm 0.34575 0.14879 0.41893 1.00000
  Sm8 Sm 0.15425 0.58107 0.85121 1.00000
  Tm1 Tm 0.08306 0.93884 0.72334 1.00000
  Tm2 Tm 0.41694 0.27666 0.06116 1.00000
  Tm3 Tm 0.91694 0.06116 0.27666 1.00000
  Tm4 Tm 0.58306 0.72334 0.93884 1.00000
  Tm5 Tm 0.25000 0.39269 0.60731 1.00000
  Tm6 Tm 0.75000 0.60731 0.39269 1.00000
  Th1 Th 0.18796 0.74937 0.47048 1.00000
  Th2 Th 0.31204 0.52952 0.25063 1.00000
  Th3 Th 0.81204 0.25063 0.52952 1.00000
  Th4 Th 0.68796 0.47048 0.74937 1.00000
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