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Sm3Dy2Zr

Alexandria ALEX

Alex-ID: agm017108396 · Space group: C2/m (#12)

Basic Information

Formula
Sm3Dy2Zr
Alex-ID
agm017108396
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
371.19
ų
Cell a
11.2944
Å
Cell b
11.2944
Å
Cell c
12.3064
Å
α angle
50.44
°
β angle
129.56
°
γ angle
161.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Dy2Zr
Sm
6.00 · 50.0%
Dy
4.00 · 33.3%
Zr
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0676
eV/atom
Formation energy
0.0657
eV/atom
Corrected total energy
-63.0640
eV
Raw total energy
-63.0640
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
13.7174
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2573_spg12

Decomposition

Sm3Dy5 Sm Zr

Computed at

2025-04-14 16:39:40

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: agm017108396).

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 agm017108396
data_agm017108396
_cell_length_a     11.29442
_cell_length_b     11.29442
_cell_length_c     12.30639
_cell_angle_alpha  50.44451
_cell_angle_beta   129.55549
_cell_angle_gamma  161.98038
_cell_volume       371.19350
_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 0.83512 0.16488 0.88058 1.00000
  Sm2 Sm 0.17051 0.82949 0.60483 1.00000
  Sm3 Sm 0.50147 0.49853 0.49988 1.00000
  Sm4 Sm 0.16779 0.83221 0.11932 1.00000
  Sm5 Sm 0.50139 0.49861 0.99972 1.00000
  Sm6 Sm 0.83243 0.16757 0.39510 1.00000
  Dy1 Dy 0.33533 0.66467 0.13845 1.00000
  Dy2 Dy 0.99514 0.00486 0.74845 1.00000
  Dy3 Dy 0.66764 0.33236 0.86149 1.00000
  Dy4 Dy 0.00789 0.99211 0.25136 1.00000
  Zr1 Zr 0.67757 0.32243 0.37756 1.00000
  Zr2 Zr 0.32551 0.67449 0.62259 1.00000
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