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Sm(Tm3Th)2

Alexandria ALEX

Alex-ID: agm005647414 · Space group: C2/c (#15)

Basic Information

Formula
Sm(Tm3Th)2
Alex-ID
agm005647414
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
570.94
ų
Cell a
6.5391
Å
Cell b
9.4706
Å
Cell c
9.4706
Å
α angle
96.36
°
β angle
82.28
°
γ angle
82.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(Tm3Th)2
Sm
2.00 · 11.1%
Tm
12.00 · 66.7%
Th
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1542
eV/atom
Formation energy
0.1408
eV/atom
Corrected total energy
-90.2601
eV
Raw total energy
-90.2601
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0152
eV
DOS at Fermi level
24.0496
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_953_spg15

Decomposition

Tm2Th SmTm2

Computed at

2023-07-09 15:07:43.367158

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: agm005647414).

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 agm005647414
data_agm005647414
_cell_length_a     6.53914
_cell_length_b     9.47056
_cell_length_c     9.47056
_cell_angle_alpha  96.35924
_cell_angle_beta   82.27879
_cell_angle_gamma  82.27880
_cell_volume       570.94110
_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 0.25000 0.11564 0.88436 1.00000
  Sm2 Sm 0.75000 0.88436 0.11564 1.00000
  Tm1 Tm 0.50337 0.65610 0.27419 1.00000
  Tm2 Tm 0.99663 0.72581 0.34390 1.00000
  Tm3 Tm 0.49663 0.34390 0.72581 1.00000
  Tm4 Tm 0.00337 0.27419 0.65610 1.00000
  Tm5 Tm 0.73070 0.05956 0.45790 1.00000
  Tm6 Tm 0.76930 0.54210 0.94044 1.00000
  Tm7 Tm 0.26930 0.94044 0.54210 1.00000
  Tm8 Tm 0.23070 0.45790 0.05956 1.00000
  Tm9 Tm 0.31740 0.77616 0.94922 1.00000
  Tm10 Tm 0.18260 0.05078 0.22384 1.00000
  Tm11 Tm 0.68260 0.22384 0.05078 1.00000
  Tm12 Tm 0.81740 0.94922 0.77616 1.00000
  Th1 Th 0.12133 0.60932 0.66043 1.00000
  Th2 Th 0.37867 0.33957 0.39068 1.00000
  Th3 Th 0.87867 0.39068 0.33957 1.00000
  Th4 Th 0.62133 0.66043 0.60932 1.00000
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