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HEAS Data Platform · Materials Science Database

Sm3Dy3Tm8

Alexandria ALEX

Alex-ID: agm005693066 · Space group: Immm (#71)

Basic Information

Formula
Sm3Dy3Tm8
Alex-ID
agm005693066
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
444.70
ų
Cell a
5.5822
Å
Cell b
9.5841
Å
Cell c
9.5841
Å
α angle
101.98
°
β angle
73.07
°
γ angle
73.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Dy3Tm8
Sm
3.00 · 21.4%
Dy
3.00 · 21.4%
Tm
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1219
eV/atom
Formation energy
0.1156
eV/atom
Corrected total energy
-62.1348
eV
Raw total energy
-62.1348
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
23.1181
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

DyTm5 Sm3Dy5 Sm

Computed at

2023-06-29 11:04:15.429212

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: agm005693066).

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 agm005693066
data_agm005693066
_cell_length_a     5.58221
_cell_length_b     9.58411
_cell_length_c     9.58413
_cell_angle_alpha  101.97605
_cell_angle_beta   73.07090
_cell_angle_gamma  73.07087
_cell_volume       444.70213
_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 0.00000 1.00000
  Sm2 Sm 0.00000 0.81629 0.18371 1.00000
  Sm3 Sm 1.00000 0.18371 0.81629 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.79624 0.20374 0.20374 1.00000
  Dy3 Dy 0.20376 0.79626 0.79626 1.00000
  Tm1 Tm 0.66033 0.11875 0.56032 1.00000
  Tm2 Tm 0.33967 0.88125 0.43968 1.00000
  Tm3 Tm 0.66033 0.56032 0.11875 1.00000
  Tm4 Tm 0.33967 0.43968 0.88125 1.00000
  Tm5 Tm 0.84247 0.76075 0.55455 1.00000
  Tm6 Tm 0.15753 0.23925 0.44545 1.00000
  Tm7 Tm 0.84247 0.55455 0.76075 1.00000
  Tm8 Tm 0.15753 0.44545 0.23925 1.00000
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