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Sm2Tm8Th3

Alexandria ALEX

Alex-ID: agm003357136 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Tm8Th3
Alex-ID
agm003357136
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
438.05
ų
Cell a
6.5725
Å
Cell b
9.2007
Å
Cell c
8.6734
Å
α angle
122.03
°
β angle
81.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Tm8Th3
Sm
2.00 · 15.4%
Tm
8.00 · 61.5%
Th
3.00 · 23.1%

Energy & Stability

Energy above hull
0.2845
eV/atom
Formation energy
0.2710
eV/atom
Corrected total energy
-63.9627
eV
Raw total energy
-63.9627
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
21.3904
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C8_140_spg12

Decomposition

Tm2Th Sm SmTm2

Computed at

2022-02-03 12:26:39.469621

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: agm003357136).

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 agm003357136
data_agm003357136
_cell_length_a     6.57254
_cell_length_b     9.20073
_cell_length_c     8.67335
_cell_angle_alpha  122.03264
_cell_angle_beta   81.63681
_cell_angle_gamma  90.00000
_cell_volume       438.04682
_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 0.20014 0.21848 0.43696 1.00000
  Sm2 Sm 0.79986 0.78152 0.56304 1.00000
  Tm1 Tm 0.13525 0.57946 0.15892 1.00000
  Tm2 Tm 0.86475 0.42054 0.84108 1.00000
  Tm3 Tm 0.71026 0.19692 0.39384 1.00000
  Tm4 Tm 0.28974 0.80308 0.60616 1.00000
  Tm5 Tm 0.43851 0.56664 0.77546 1.00000
  Tm6 Tm 0.43851 0.20882 0.77546 1.00000
  Tm7 Tm 0.56149 0.79118 0.22454 1.00000
  Tm8 Tm 0.56149 0.43336 0.22454 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Th2 Th 0.00000 0.17041 1.00000 1.00000
  Th3 Th 1.00000 0.82959 0.00000 1.00000
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