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Sm3Dy5Tc

Alexandria ALEX

Alex-ID: agm072803519 · Space group: P4/mmm (#123)

Basic Information

Formula
Sm3Dy5Tc
Alex-ID
agm072803519
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
284.95
ų
Cell a
5.3184
Å
Cell b
7.3193
Å
Cell c
7.3200
Å
α angle
89.97
°
β angle
89.99
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Dy5Tc
Sm
3.00 · 33.3%
Dy
5.00 · 55.6%
Tc
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0980
eV/atom
Formation energy
0.0495
eV/atom
Corrected total energy
-47.1095
eV
Raw total energy
-47.1095
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.7916
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1063_spg123

Decomposition

Sm3Dy5 Dy3Tc Sm

Computed at

2024-09-24 22:26:49.486178

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: agm072803519).

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 agm072803519
data_agm072803519
_cell_length_a     5.31842
_cell_length_b     7.31935
_cell_length_c     7.32003
_cell_angle_alpha  89.97253
_cell_angle_beta   89.98546
_cell_angle_gamma  89.98090
_cell_volume       284.94948
_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 0.00000 0.50000 1.00000
  Sm2 Sm 0.50000 0.50000 0.50000 1.00000
  Sm3 Sm 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.50000 0.00000 0.00000 1.00000
  Dy2 Dy 0.00013 0.26160 0.73839 1.00000
  Dy3 Dy 0.99987 0.73840 0.26161 1.00000
  Dy4 Dy 0.99983 0.26150 0.26161 1.00000
  Dy5 Dy 0.00017 0.73850 0.73839 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
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