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Sm2ThZn3

Alexandria ALEX

Alex-ID: agm013012245 · Space group: Cmmm (#65)

Basic Information

Formula
Sm2ThZn3
Alex-ID
agm013012245
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
291.10
ų
Cell a
8.1677
Å
Cell b
8.1677
Å
Cell c
7.2811
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2ThZn3
Sm
4.00 · 33.3%
Th
2.00 · 16.7%
Zn
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0219
eV/atom
Formation energy
-0.2643
eV/atom
Corrected total energy
-44.5799
eV
Raw total energy
-44.5799
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0378
eV
DOS at Fermi level
12.3764
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_894_spg12

Decomposition

SmZn2 Th SmZn

Computed at

2025-04-15 11:18:12

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: agm013012245).

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 agm013012245
data_agm013012245
_cell_length_a     8.16771
_cell_length_b     8.16771
_cell_length_c     7.28110
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.18013
_cell_volume       291.10025
_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 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.50000 0.50000 0.50000 1.00000
  Sm3 Sm 0.83239 0.16761 0.50000 1.00000
  Sm4 Sm 0.16761 0.83239 0.50000 1.00000
  Th1 Th 0.83281 0.16719 0.00000 1.00000
  Th2 Th 0.16719 0.83281 0.00000 1.00000
  Zn1 Zn 0.33495 0.66505 0.74547 1.00000
  Zn2 Zn 0.00000 0.00000 0.25171 1.00000
  Zn3 Zn 0.66505 0.33495 0.25453 1.00000
  Zn4 Zn 0.33495 0.66505 0.25453 1.00000
  Zn5 Zn 0.66505 0.33495 0.74547 1.00000
  Zn6 Zn 0.00000 0.00000 0.74829 1.00000
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