Navigation

HEAS Data Platform · Materials Science Database

Sm3DyYTm

Alexandria ALEX

Alex-ID: agm021509753 · Space group: Cmcm (#63)

Basic Information

Formula
Sm3DyYTm
Alex-ID
agm021509753
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
389.15
ų
Cell a
9.5033
Å
Cell b
9.5033
Å
Cell c
11.6229
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3DyYTm
Sm
6.00 · 50.0%
Dy
2.00 · 16.7%
Y
2.00 · 16.7%
Tm
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0059
eV/atom
Formation energy
0.0010
eV/atom
Corrected total energy
-59.4062
eV
Raw total energy
-59.4062
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
14.6500
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_0_spg63

Decomposition

Sm4DyY Sm3(DyY2)2 Sm2Y DyTm5

Computed at

2025-03-13 03:38:34

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: agm021509753).

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 agm021509753
data_agm021509753
_cell_length_a     9.50329
_cell_length_b     9.50329
_cell_length_c     11.62291
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.23947
_cell_volume       389.15145
_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 0.33430 0.66570 0.49906 1.00000
  Sm2 Sm 0.66570 0.33430 0.50094 1.00000
  Sm3 Sm 0.66570 0.33430 0.99906 1.00000
  Sm4 Sm 0.33430 0.66570 0.00094 1.00000
  Sm5 Sm 0.89052 0.10948 0.75000 1.00000
  Sm6 Sm 0.10948 0.89052 0.25000 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Dy2 Dy 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.22094 0.77906 0.75000 1.00000
  Y2 Y 0.77906 0.22094 0.25000 1.00000
  Tm1 Tm 0.55569 0.44431 0.75000 1.00000
  Tm2 Tm 0.44431 0.55569 0.25000 1.00000
Get direct link