Navigation

HEAS Data Platform · Materials Science Database

Sm(Dy2In)3

Alexandria ALEX

Alex-ID: agm006089596 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Sm(Dy2In)3
Alex-ID
agm006089596
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
580.00
ų
Cell a
5.1651
Å
Cell b
10.1314
Å
Cell c
11.2203
Å
α angle
98.95
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(Dy2In)3
Sm
2.00 · 10.0%
Dy
12.00 · 60.0%
In
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0563
eV/atom
Formation energy
-0.2565
eV/atom
Corrected total energy
-86.4391
eV
Raw total energy
-86.4391
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0135
eV
DOS at Fermi level
22.3861
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_1125_spg11

Decomposition

Dy2In SmDy5 Sm5DyIn2

Computed at

2023-09-15 13:00:48

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: agm006089596).

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 agm006089596
data_agm006089596
_cell_length_a     5.16511
_cell_length_b     10.13140
_cell_length_c     11.22032
_cell_angle_alpha  98.95238
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       580.00459
_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 0.25000 0.95306 0.59492 1.00000
  Sm2 Sm 0.75000 0.04694 0.40508 1.00000
  Dy1 Dy 0.25000 0.44887 0.09485 1.00000
  Dy2 Dy 0.75000 0.55113 0.90515 1.00000
  Dy3 Dy 0.25000 0.14193 0.21976 1.00000
  Dy4 Dy 0.75000 0.85807 0.78024 1.00000
  Dy5 Dy 0.25000 0.63824 0.68594 1.00000
  Dy6 Dy 0.75000 0.36176 0.31406 1.00000
  Dy7 Dy 0.25000 0.27640 0.51735 1.00000
  Dy8 Dy 0.75000 0.72360 0.48265 1.00000
  Dy9 Dy 0.25000 0.81782 0.27700 1.00000
  Dy10 Dy 0.75000 0.18218 0.72300 1.00000
  Dy11 Dy 0.25000 0.07390 0.90944 1.00000
  Dy12 Dy 0.75000 0.92610 0.09056 1.00000
  In1 In 0.25000 0.54229 0.38822 1.00000
  In2 In 0.75000 0.45771 0.61178 1.00000
  In3 In 0.25000 0.36316 0.80748 1.00000
  In4 In 0.75000 0.63684 0.19252 1.00000
  In5 In 0.25000 0.75756 0.96902 1.00000
  In6 In 0.75000 0.24244 0.03098 1.00000
Get direct link