Navigation

HEAS Data Platform · Materials Science Database

Sm3Dy4Tm3

Alexandria ALEX

Alex-ID: agm005689876 · Space group: Amm2 (#38)

Basic Information

Formula
Sm3Dy4Tm3
Alex-ID
agm005689876
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
321.19
ų
Cell a
3.6823
Å
Cell b
9.3394
Å
Cell c
9.3394
Å
α angle
90.26
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Dy4Tm3
Sm
3.00 · 30.0%
Dy
4.00 · 40.0%
Tm
3.00 · 30.0%

Energy & Stability

Energy above hull
0.1096
eV/atom
Formation energy
0.1047
eV/atom
Corrected total energy
-44.9534
eV
Raw total energy
-44.9534
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
7.8835
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_22_spg38

Decomposition

DyTm5 Sm3Dy5 Sm

Computed at

2023-06-29 09:03:34.349872

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: agm005689876).

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 agm005689876
data_agm005689876
_cell_length_a     3.68232
_cell_length_b     9.33943
_cell_length_c     9.33943
_cell_angle_alpha  90.26090
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       321.18654
_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 0.82799 0.17201 1.00000
  Sm2 Sm 0.50000 0.32655 0.32805 1.00000
  Sm3 Sm 0.50000 0.67195 0.67345 1.00000
  Dy1 Dy 0.00000 0.62692 0.37308 1.00000
  Dy2 Dy 0.00000 0.37200 0.62800 1.00000
  Dy3 Dy 0.00000 0.87627 0.87161 1.00000
  Dy4 Dy 0.00000 0.12839 0.12373 1.00000
  Tm1 Tm 0.00000 0.49523 0.99821 1.00000
  Tm2 Tm 0.00000 0.00179 0.50477 1.00000
  Tm3 Tm 0.50000 0.17291 0.82709 1.00000
Get direct link