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Sm3(DyTm)4

Alexandria ALEX

Alex-ID: agm005698291 · Space group: Immm (#71)

Basic Information

Formula
Sm3(DyTm)4
Alex-ID
agm005698291
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
346.10
ų
Cell a
3.5470
Å
Cell b
5.0010
Å
Cell c
19.7504
Å
α angle
97.26
°
β angle
95.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3(DyTm)4
Sm
3.00 · 27.3%
Dy
4.00 · 36.4%
Tm
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0275
eV/atom
Formation energy
0.0222
eV/atom
Corrected total energy
-50.2273
eV
Raw total energy
-50.2273
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.3838
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_55_spg71

Decomposition

DyTm5 Sm3Dy5 Sm

Computed at

2023-07-02 01:55:02.300949

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: agm005698291).

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 agm005698291
data_agm005698291
_cell_length_a     3.54702
_cell_length_b     5.00095
_cell_length_c     19.75038
_cell_angle_alpha  97.26371
_cell_angle_beta   95.15020
_cell_angle_gamma  89.99965
_cell_volume       346.10405
_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 0.63693 0.63645 0.27395 1.00000
  Sm2 Sm 0.36304 0.36358 0.72606 1.00000
  Sm3 Sm 0.00002 0.00002 0.00001 1.00000
  Dy1 Dy 0.54627 0.54551 0.09196 1.00000
  Dy2 Dy 0.45376 0.45452 0.90805 1.00000
  Dy3 Dy 0.81741 0.81748 0.63428 1.00000
  Dy4 Dy 0.18252 0.18254 0.36571 1.00000
  Tm1 Tm 0.09152 0.09057 0.18232 1.00000
  Tm2 Tm 0.27237 0.27240 0.54459 1.00000
  Tm3 Tm 0.72753 0.72761 0.45539 1.00000
  Tm4 Tm 0.90849 0.90946 0.81769 1.00000
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