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Sm3DyTc8

Alexandria ALEX

Alex-ID: agm005993409 · Space group: R3m (#160)

Basic Information

Formula
Sm3DyTc8
Alex-ID
agm005993409
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
228.51
ų
Cell a
5.4170
Å
Cell b
5.4170
Å
Cell c
9.5203
Å
α angle
73.47
°
β angle
73.47
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3DyTc8
Sm
3.00 · 25.0%
Dy
1.00 · 8.3%
Tc
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0406
eV/atom
Formation energy
-0.0453
eV/atom
Corrected total energy
-102.2464
eV
Raw total energy
-102.2464
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
16.6249
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

DyTc2 SmTc2

Computed at

2023-09-12 21:29:52

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: agm005993409).

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 agm005993409
data_agm005993409
_cell_length_a     5.41703
_cell_length_b     5.41703
_cell_length_c     9.52031
_cell_angle_alpha  73.47113
_cell_angle_beta   73.47114
_cell_angle_gamma  60.00000
_cell_volume       228.51016
_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 0.37482 0.37482 0.87555 1.00000
  Sm2 Sm 0.00000 0.00000 0.99999 1.00000
  Sm3 Sm 0.49989 0.49989 0.50033 1.00000
  Dy1 Dy 0.87531 0.87531 0.37407 1.00000
  Tc1 Tc 0.93577 0.43726 0.18971 1.00000
  Tc2 Tc 0.43936 0.93765 0.68534 1.00000
  Tc3 Tc 0.43726 0.43726 0.18971 1.00000
  Tc4 Tc 0.93765 0.93765 0.68534 1.00000
  Tc5 Tc 0.18761 0.18761 0.43716 1.00000
  Tc6 Tc 0.68742 0.68742 0.93775 1.00000
  Tc7 Tc 0.43726 0.93577 0.18971 1.00000
  Tc8 Tc 0.93765 0.43936 0.68534 1.00000
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