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Sm2Tm5Th2

Alexandria ALEX

Alex-ID: agm005565645 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Tm5Th2
Alex-ID
agm005565645
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
305.08
ų
Cell a
3.4609
Å
Cell b
8.0552
Å
Cell c
12.7553
Å
α angle
119.70
°
β angle
97.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Tm5Th2
Sm
2.00 · 22.2%
Tm
5.00 · 55.6%
Th
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2789
eV/atom
Formation energy
0.2662
eV/atom
Corrected total energy
-44.2532
eV
Raw total energy
-44.2532
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6814
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_540_spg12

Decomposition

Tm2Th Sm SmTm2

Computed at

2023-06-03 10:06:14.750832

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: agm005565645).

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 agm005565645
data_agm005565645
_cell_length_a     3.46092
_cell_length_b     8.05520
_cell_length_c     12.75529
_cell_angle_alpha  119.70310
_cell_angle_beta   97.79656
_cell_angle_gamma  90.00063
_cell_volume       305.08250
_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 0.82410 0.79863 0.64820 1.00000
  Sm2 Sm 0.17590 0.20137 0.35180 1.00000
  Tm1 Tm 0.69219 0.84190 0.38438 1.00000
  Tm2 Tm 0.30781 0.15810 0.61562 1.00000
  Tm3 Tm 0.90840 0.54461 0.81679 1.00000
  Tm4 Tm 0.09160 0.45539 0.18321 1.00000
  Tm5 Tm 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.55205 0.75398 0.10411 1.00000
  Th2 Th 0.44795 0.24602 0.89589 1.00000
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