Navigation

HEAS Data Platform · Materials Science Database

SmDy2Er5Th

Alexandria ALEX

Alex-ID: agm005166602 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
SmDy2Er5Th
Alex-ID
agm005166602
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
569.63
ų
Cell a
8.7398
Å
Cell b
8.7398
Å
Cell c
9.6853
Å
α angle
116.82
°
β angle
116.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDy2Er5Th
Sm
2.00 · 11.1%
Dy
4.00 · 22.2%
Er
10.00 · 55.6%
Th
2.00 · 11.1%

Energy & Stability

Energy above hull
0.3255
eV/atom
Formation energy
0.3162
eV/atom
Corrected total energy
-82.6437
eV
Raw total energy
-82.6437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.7137
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

ABC2D5_275_spg140

Decomposition

Sm(DyEr3)2 SmDy5 Sm2DyEr6 Er2Th

Computed at

2023-01-19 13:52:08.272246

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: agm005166602).

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 agm005166602
data_agm005166602
_cell_length_a     8.73977
_cell_length_b     8.73977
_cell_length_c     9.68534
_cell_angle_alpha  116.81977
_cell_angle_beta   116.81977
_cell_angle_gamma  90.00000
_cell_volume       569.62898
_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 0.75000 0.50000 1.00000
  Sm2 Sm 0.75000 0.25000 0.50000 1.00000
  Dy1 Dy 0.11442 0.38558 0.00000 1.00000
  Dy2 Dy 0.61442 0.11442 0.00000 1.00000
  Dy3 Dy 0.38558 0.88558 1.00000 1.00000
  Dy4 Dy 0.88558 0.61442 0.00000 1.00000
  Er1 Er 0.92744 0.42744 0.27207 1.00000
  Er2 Er 0.65537 0.15537 0.72793 1.00000
  Er3 Er 0.07256 0.57256 0.72793 1.00000
  Er4 Er 0.15537 0.07256 0.72793 1.00000
  Er5 Er 0.57256 0.65537 0.72793 1.00000
  Er6 Er 0.84463 0.92744 0.27207 1.00000
  Er7 Er 0.42744 0.34463 0.27207 1.00000
  Er8 Er 0.34463 0.84463 0.27207 1.00000
  Er9 Er 0.50000 0.50000 0.00000 1.00000
  Er10 Er 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.25000 0.25000 0.50000 1.00000
  Th2 Th 0.75000 0.75000 0.50000 1.00000
Get direct link