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SmDy2(ErHg)2

Alexandria ALEX

Alex-ID: agm024843367 · Space group: C2/m (#12)

Basic Information

Formula
SmDy2(ErHg)2
Alex-ID
agm024843367
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
199.77
ų
Cell a
6.6492
Å
Cell b
6.6492
Å
Cell c
8.5518
Å
α angle
80.67
°
β angle
99.33
°
γ angle
147.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDy2(ErHg)2
Sm
1.00 · 14.3%
Dy
2.00 · 28.6%
Er
2.00 · 28.6%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0468
eV/atom
Formation energy
-0.2481
eV/atom
Corrected total energy
-25.5155
eV
Raw total energy
-25.5155
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
9.2374
Total magnetisation
0.0019
μB

Additional Information

Prototype ID

AB2C2D2_46_spg12

Decomposition

DyErHg Sm

Computed at

2025-05-29 06:50:22

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: agm024843367).

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 agm024843367
data_agm024843367
_cell_length_a     6.64919
_cell_length_b     6.64919
_cell_length_c     8.55178
_cell_angle_alpha  80.67305
_cell_angle_beta   99.32695
_cell_angle_gamma  147.58521
_cell_volume       199.76528
_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 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.25607 0.74393 0.83323 1.00000
  Dy2 Dy 0.74393 0.25607 0.16677 1.00000
  Er1 Er 0.86952 0.13048 0.55995 1.00000
  Er2 Er 0.13048 0.86952 0.44005 1.00000
  Hg1 Hg 0.44348 0.55652 0.27886 1.00000
  Hg2 Hg 0.55652 0.44348 0.72114 1.00000
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