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Sm8Dy2Tl

Alexandria ALEX

Alex-ID: agm003516675 · Space group: C2/m (#12)

Basic Information

Formula
Sm8Dy2Tl
Alex-ID
agm003516675
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
354.27
ų
Cell a
5.0237
Å
Cell b
8.0310
Å
Cell c
9.4576
Å
α angle
105.05
°
β angle
105.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8Dy2Tl
Sm
8.00 · 72.7%
Dy
2.00 · 18.2%
Tl
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0405
eV/atom
Formation energy
-0.0362
eV/atom
Corrected total energy
-49.7598
eV
Raw total energy
-49.7598
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.8007
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C8_278_spg12

Decomposition

Sm3Dy5 Sm5Tl3 Sm

Computed at

2022-03-17 19:09:52.510577

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: agm003516675).

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 agm003516675
data_agm003516675
_cell_length_a     5.02373
_cell_length_b     8.03099
_cell_length_c     9.45756
_cell_angle_alpha  105.04877
_cell_angle_beta   105.40222
_cell_angle_gamma  90.00000
_cell_volume       354.27488
_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 0.40958 0.55641 0.81916 1.00000
  Sm2 Sm 0.68000 0.90881 0.35999 1.00000
  Sm3 Sm 0.86356 0.82049 0.72712 1.00000
  Sm4 Sm 0.95498 0.27521 0.90996 1.00000
  Sm5 Sm 0.13644 0.17951 0.27288 1.00000
  Sm6 Sm 0.32000 0.09119 0.64001 1.00000
  Sm7 Sm 0.59042 0.44359 0.18084 1.00000
  Sm8 Sm 0.04502 0.72479 0.09004 1.00000
  Dy1 Dy 0.77585 0.36577 0.55170 1.00000
  Dy2 Dy 0.22415 0.63423 0.44830 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
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