Navigation

HEAS Data Platform · Materials Science Database

Sm4Dy2Er2Tm

Alexandria ALEX

Alex-ID: agm004561925 · Space group: C2/m (#12)

Basic Information

Formula
Sm4Dy2Er2Tm
Alex-ID
agm004561925
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
288.52
ų
Cell a
5.0400
Å
Cell b
7.9799
Å
Cell c
7.9708
Å
α angle
107.48
°
β angle
90.00
°
γ angle
108.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Dy2Er2Tm
Sm
4.00 · 44.4%
Dy
2.00 · 22.2%
Er
2.00 · 22.2%
Tm
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0278
eV/atom
Formation energy
0.0231
eV/atom
Corrected total energy
-41.4908
eV
Raw total energy
-41.4908
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8419
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D4_212_spg12

Decomposition

Sm4DyEr ErTm5 Sm3(DyEr2)2 Sm3Dy5

Computed at

2022-06-19 21:22:28.826842

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: agm004561925).

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 agm004561925
data_agm004561925
_cell_length_a     5.03996
_cell_length_b     7.97986
_cell_length_c     7.97083
_cell_angle_alpha  107.48495
_cell_angle_beta   90.00000
_cell_angle_gamma  108.40865
_cell_volume       288.51517
_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 0.77752 0.55504 0.66797 1.00000
  Sm2 Sm 0.22248 0.44496 0.33203 1.00000
  Sm3 Sm 0.55459 0.10917 0.33134 1.00000
  Sm4 Sm 0.44541 0.89083 0.66866 1.00000
  Dy1 Dy 0.88859 0.77717 0.33061 1.00000
  Dy2 Dy 0.11141 0.22283 0.66939 1.00000
  Er1 Er 0.33330 0.66660 0.00018 1.00000
  Er2 Er 0.66670 0.33340 0.99982 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
Get direct link