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Sm4Dy2Er5

Alexandria ALEX

Alex-ID: agm005649494 · Space group: C2/m (#12)

Basic Information

Formula
Sm4Dy2Er5
Alex-ID
agm005649494
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
352.57
ų
Cell a
5.6361
Å
Cell b
6.5565
Å
Cell c
9.9507
Å
α angle
91.24
°
β angle
106.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Dy2Er5
Sm
4.00 · 36.4%
Dy
2.00 · 18.2%
Er
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1159
eV/atom
Formation energy
0.1108
eV/atom
Corrected total energy
-49.6968
eV
Raw total energy
-49.6968
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.8419
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_218_spg12

Decomposition

Sm3(DyEr2)2 Sm2DyEr6 Sm

Computed at

2023-06-22 15:48:20.578862

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: agm005649494).

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 agm005649494
data_agm005649494
_cell_length_a     5.63613
_cell_length_b     6.55651
_cell_length_c     9.95066
_cell_angle_alpha  91.23847
_cell_angle_beta   106.45152
_cell_angle_gamma  90.00003
_cell_volume       352.56664
_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 0.30511 0.92560 0.61022 1.00000
  Sm2 Sm 0.97790 0.71569 0.95581 1.00000
  Sm3 Sm 0.69489 0.07440 0.38978 1.00000
  Sm4 Sm 0.02210 0.28431 0.04419 1.00000
  Dy1 Dy 0.40157 0.44620 0.80314 1.00000
  Dy2 Dy 0.59843 0.55380 0.19686 1.00000
  Er1 Er 0.79112 0.59901 0.58225 1.00000
  Er2 Er 0.20888 0.40099 0.41775 1.00000
  Er3 Er 0.86963 0.11033 0.73926 1.00000
  Er4 Er 0.50000 0.00000 0.00000 1.00000
  Er5 Er 0.13037 0.88967 0.26074 1.00000
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