Navigation

HEAS Data Platform · Materials Science Database

Sm2Dy2Tm

Alexandria ALEX

Alex-ID: agm014356912 · Space group: Immm (#71)

Basic Information

Formula
Sm2Dy2Tm
Alex-ID
agm014356912
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
160.05
ų
Cell a
9.4437
Å
Cell b
9.4437
Å
Cell c
5.0063
Å
α angle
74.63
°
β angle
105.37
°
γ angle
158.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Dy2Tm
Sm
2.00 · 40.0%
Dy
2.00 · 40.0%
Tm
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0206
eV/atom
Formation energy
0.0165
eV/atom
Corrected total energy
-23.0433
eV
Raw total energy
-23.0433
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1662
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_419_spg12

Decomposition

DyTm5 Sm3Dy5 Sm

Computed at

2025-04-16 04:26:54

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: agm014356912).

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 agm014356912
data_agm014356912
_cell_length_a     9.44374
_cell_length_b     9.44374
_cell_length_c     5.00627
_cell_angle_alpha  74.62615
_cell_angle_beta   105.37385
_cell_angle_gamma  158.14324
_cell_volume       160.04520
_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 0.19863 0.80137 0.69865 1.00000
  Sm2 Sm 0.80137 0.19863 0.30135 1.00000
  Dy1 Dy 0.59785 0.40215 0.09787 1.00000
  Dy2 Dy 0.40215 0.59785 0.90213 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
Get direct link