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Sm2Ti(Zn4Cu)3

Alexandria ALEX

Alex-ID: agm004492385 · Space group: R-3m (#166)

Basic Information

Formula
Sm2Ti(Zn4Cu)3
Alex-ID
agm004492385
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
347.67
ų
Cell a
8.3591
Å
Cell b
8.3591
Å
Cell c
8.3591
Å
α angle
53.24
°
β angle
53.24
°
γ angle
53.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Ti(Zn4Cu)3
Sm
2.00 · 11.1%
Ti
1.00 · 5.6%
Zn
12.00 · 66.7%
Cu
3.00 · 16.7%

Energy & Stability

Energy above hull
0.4318
eV/atom
Formation energy
0.1802
eV/atom
Corrected total energy
-41.9164
eV
Raw total energy
-41.9164
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9094
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3D12_98_spg166

Decomposition

Sm13Zn58 TiZn2 SmZn9Cu2 SmZn3Cu2

Computed at

2022-06-21 01:01:33.244748

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: agm004492385).

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 agm004492385
data_agm004492385
_cell_length_a     8.35914
_cell_length_b     8.35914
_cell_length_c     8.35914
_cell_angle_alpha  53.24364
_cell_angle_beta   53.24364
_cell_angle_gamma  53.24364
_cell_volume       347.66566
_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 0.58823 0.58823 0.58823 1.00000
  Sm2 Sm 0.41177 0.41177 0.41177 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.21963 0.21963 0.86528 1.00000
  Zn2 Zn 0.83347 0.83347 0.46568 1.00000
  Zn3 Zn 0.46568 0.83347 0.83347 1.00000
  Zn4 Zn 0.86528 0.21963 0.21963 1.00000
  Zn5 Zn 0.83347 0.46568 0.83347 1.00000
  Zn6 Zn 0.21963 0.86528 0.21963 1.00000
  Zn7 Zn 0.78037 0.78037 0.13472 1.00000
  Zn8 Zn 0.16653 0.16653 0.53432 1.00000
  Zn9 Zn 0.53432 0.16653 0.16653 1.00000
  Zn10 Zn 0.13472 0.78037 0.78037 1.00000
  Zn11 Zn 0.16653 0.53432 0.16653 1.00000
  Zn12 Zn 0.78037 0.13472 0.78037 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.50000 0.00000 1.00000
  Cu3 Cu 0.00000 0.00000 0.50000 1.00000
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