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SmDyTe

Alexandria ALEX

Alex-ID: agm005671550 · Space group: P4_2/m (#84)

Basic Information

Formula
SmDyTe
Alex-ID
agm005671550
Elements
3
Sites
12
Space group
P4_2/m (#84)
Crystal system
tetragonal
Volume
402.75
ų
Cell a
4.2520
Å
Cell b
9.7325
Å
Cell c
9.7324
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDyTe
Sm
4.00 · 33.3%
Dy
4.00 · 33.3%
Te
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3405
eV/atom
Formation energy
-0.5952
eV/atom
Corrected total energy
-57.0178
eV
Raw total energy
-57.0178
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
17.5493
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC_8743_spg84

Decomposition

Dy SmTe

Computed at

2023-06-18 13:21:40.571417

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: agm005671550).

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 agm005671550
data_agm005671550
_cell_length_a     4.25203
_cell_length_b     9.73247
_cell_length_c     9.73243
_cell_angle_alpha  90.00045
_cell_angle_beta   90.00002
_cell_angle_gamma  89.99836
_cell_volume       402.75481
_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 0.49999 0.81952 0.59076 1.00000
  Sm2 Sm 1.00000 0.40923 0.81953 1.00000
  Sm3 Sm 0.00000 0.59077 0.18047 1.00000
  Sm4 Sm 0.50001 0.18048 0.40924 1.00000
  Dy1 Dy 0.50000 0.86993 0.13837 1.00000
  Dy2 Dy 0.50000 0.13007 0.86163 1.00000
  Dy3 Dy 0.00000 0.13837 0.13007 1.00000
  Dy4 Dy 1.00000 0.86163 0.86993 1.00000
  Te1 Te 0.50001 0.36058 0.11232 1.00000
  Te2 Te 0.99999 0.88767 0.36057 1.00000
  Te3 Te 0.00001 0.11233 0.63943 1.00000
  Te4 Te 0.49999 0.63942 0.88768 1.00000
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