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SmDyFe24

Alexandria ALEX

Alex-ID: agm010667645 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
SmDyFe24
Alex-ID
agm010667645
Elements
3
Sites
26
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
335.28
ų
Cell a
6.4283
Å
Cell b
6.4283
Å
Cell c
11.9805
Å
α angle
90.00
°
β angle
90.00
°
γ angle
137.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDyFe24
Sm
1.00 · 3.8%
Dy
1.00 · 3.8%
Fe
24.00 · 92.3%

Energy & Stability

Energy above hull
0.0204
eV/atom
Formation energy
0.0070
eV/atom
Corrected total energy
-212.2510
eV
Raw total energy
-212.2509
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
23.6079
Total magnetisation
52.0553
μB

Additional Information

Prototype ID

ABC24_2_spg65

Decomposition

Dy5Fe19 Sm Fe

Computed at

2024-08-25 00:09:48.453509

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: agm010667645).

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 agm010667645
data_agm010667645
_cell_length_a     6.42825
_cell_length_b     6.42825
_cell_length_c     11.98052
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  137.37173
_cell_volume       335.27665
_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 0.50000 0.50000 0.50000 1.00000
  Fe1 Fe 0.82047 0.17953 0.81961 1.00000
  Fe2 Fe 0.32083 0.67917 0.32180 1.00000
  Fe3 Fe 0.88636 0.11364 0.61303 1.00000
  Fe4 Fe 0.38506 0.61494 0.11573 1.00000
  Fe5 Fe 0.61494 0.38506 0.88427 1.00000
  Fe6 Fe 0.11364 0.88636 0.38697 1.00000
  Fe7 Fe 0.38506 0.61494 0.88427 1.00000
  Fe8 Fe 0.88636 0.11364 0.38697 1.00000
  Fe9 Fe 0.11364 0.88636 0.61303 1.00000
  Fe10 Fe 0.61494 0.38506 0.11573 1.00000
  Fe11 Fe 0.74964 0.74964 0.74864 1.00000
  Fe12 Fe 0.25036 0.25036 0.25136 1.00000
  Fe13 Fe 0.25036 0.25036 0.74864 1.00000
  Fe14 Fe 0.74964 0.74964 0.25136 1.00000
  Fe15 Fe 0.00000 0.50000 0.00000 1.00000
  Fe16 Fe 0.50000 0.00000 0.50000 1.00000
  Fe17 Fe 0.50000 0.00000 0.00000 1.00000
  Fe18 Fe 0.00000 0.50000 0.50000 1.00000
  Fe19 Fe 0.17953 0.82047 0.81961 1.00000
  Fe20 Fe 0.67917 0.32083 0.32180 1.00000
  Fe21 Fe 0.32083 0.67917 0.67820 1.00000
  Fe22 Fe 0.82047 0.17953 0.18039 1.00000
  Fe23 Fe 0.67917 0.32083 0.67820 1.00000
  Fe24 Fe 0.17953 0.82047 0.18039 1.00000
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