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Sm4Dy4Tm3

Alexandria ALEX

Alex-ID: agm005704428 · Space group: Immm (#71)

Basic Information

Formula
Sm4Dy4Tm3
Alex-ID
agm005704428
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
361.34
ų
Cell a
3.5920
Å
Cell b
9.3247
Å
Cell c
11.8890
Å
α angle
113.09
°
β angle
98.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Dy4Tm3
Sm
4.00 · 36.4%
Dy
4.00 · 36.4%
Tm
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1289
eV/atom
Formation energy
0.1244
eV/atom
Corrected total energy
-49.3556
eV
Raw total energy
-49.3556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.4726
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_146_spg12

Decomposition

DyTm5 Sm3Dy5 Sm

Computed at

2023-06-30 00:34:36.391038

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: agm005704428).

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 agm005704428
data_agm005704428
_cell_length_a     3.59196
_cell_length_b     9.32470
_cell_length_c     11.88901
_cell_angle_alpha  113.08889
_cell_angle_beta   98.68776
_cell_angle_gamma  90.00001
_cell_volume       361.34084
_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 0.64349 0.46469 0.28695 1.00000
  Sm2 Sm 0.35651 0.17774 0.71305 1.00000
  Sm3 Sm 0.35651 0.53531 0.71305 1.00000
  Sm4 Sm 0.64349 0.82226 0.28695 1.00000
  Dy1 Dy 0.74013 0.24014 0.48029 1.00000
  Dy2 Dy 0.25987 0.75986 0.51971 1.00000
  Dy3 Dy 0.50000 0.81704 1.00000 1.00000
  Dy4 Dy 0.50000 0.18296 0.00000 1.00000
  Tm1 Tm 0.89244 0.89244 0.78487 1.00000
  Tm2 Tm 0.10756 0.10756 0.21513 1.00000
  Tm3 Tm 0.00000 0.50000 0.00000 1.00000
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