Navigation

HEAS Data Platform · Materials Science Database

Sm2Dy(ErTm)2

Alexandria ALEX

Alex-ID: agm024025070 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Sm2Dy(ErTm)2
Alex-ID
agm024025070
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
219.51
ų
Cell a
6.1277
Å
Cell b
6.1277
Å
Cell c
7.9211
Å
α angle
82.46
°
β angle
97.54
°
γ angle
131.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Dy(ErTm)2
Sm
2.00 · 28.6%
Dy
1.00 · 14.3%
Er
2.00 · 28.6%
Tm
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0305
eV/atom
Formation energy
0.0237
eV/atom
Corrected total energy
-31.9534
eV
Raw total energy
-31.9534
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3824
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_136_spg164

Decomposition

Sm4DyEr ErTm5 Sm3(DyEr2)2 Sm3Dy5

Computed at

2025-05-28 18:17:02

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: agm024025070).

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 agm024025070
data_agm024025070
_cell_length_a     6.12770
_cell_length_b     6.12770
_cell_length_c     7.92114
_cell_angle_alpha  82.45922
_cell_angle_beta   97.54078
_cell_angle_gamma  131.77358
_cell_volume       219.51258
_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 0.85716 0.14284 0.57189 1.00000
  Sm2 Sm 0.14284 0.85716 0.42811 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.42893 0.57107 0.28334 1.00000
  Er2 Er 0.57107 0.42893 0.71666 1.00000
  Tm1 Tm 0.28521 0.71479 0.85937 1.00000
  Tm2 Tm 0.71479 0.28521 0.14063 1.00000
Get direct link