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Sm4Dy2Ho

Alexandria ALEX

Alex-ID: agm005874155 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
Sm4Dy2Ho
Alex-ID
agm005874155
Elements
3
Sites
28
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
937.33
ų
Cell a
13.1405
Å
Cell b
6.5438
Å
Cell c
10.9006
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Dy2Ho
Sm
16.00 · 57.1%
Dy
8.00 · 28.6%
Ho
4.00 · 14.3%

Energy & Stability

Energy above hull
0.2058
eV/atom
Formation energy
0.2024
eV/atom
Corrected total energy
-125.0546
eV
Raw total energy
-125.0546
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
46.9820
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_3035_spg64

Decomposition

Sm3(DyHo2)2 Sm4DyHo SmDy5

Computed at

2023-10-16 03:11:41

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: agm005874155).

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 agm005874155
data_agm005874155
_cell_length_a     13.14046
_cell_length_b     6.54381
_cell_length_c     10.90064
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00001
_cell_volume       937.33147
_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 0.74998 0.75006 0.52451 1.00000
  Sm2 Sm 0.24998 0.74993 0.47549 1.00000
  Sm3 Sm 0.25002 0.25007 0.97549 1.00000
  Sm4 Sm 0.75002 0.24994 0.02451 1.00000
  Sm5 Sm 0.25002 0.24994 0.47549 1.00000
  Sm6 Sm 0.75002 0.25007 0.52451 1.00000
  Sm7 Sm 0.74998 0.74993 0.02451 1.00000
  Sm8 Sm 0.24998 0.75006 0.97549 1.00000
  Sm9 Sm 0.16387 0.00003 0.72886 1.00000
  Sm10 Sm 0.66387 0.49997 0.27115 1.00000
  Sm11 Sm 0.83613 0.50003 0.77115 1.00000
  Sm12 Sm 0.33613 0.99997 0.22886 1.00000
  Sm13 Sm 0.83613 0.99997 0.27114 1.00000
  Sm14 Sm 0.33613 0.50003 0.72885 1.00000
  Sm15 Sm 0.16387 0.49997 0.22885 1.00000
  Sm16 Sm 0.66387 0.00003 0.77114 1.00000
  Dy1 Dy 0.92853 0.00003 0.83979 1.00000
  Dy2 Dy 0.42853 0.49997 0.16021 1.00000
  Dy3 Dy 0.07147 0.50003 0.66021 1.00000
  Dy4 Dy 0.57147 0.99997 0.33979 1.00000
  Dy5 Dy 0.07147 0.99997 0.16021 1.00000
  Dy6 Dy 0.57147 0.50003 0.83979 1.00000
  Dy7 Dy 0.92853 0.49997 0.33979 1.00000
  Dy8 Dy 0.42853 0.00003 0.66021 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Ho2 Ho 0.50000 0.50000 0.50000 1.00000
  Ho3 Ho 0.00000 0.50000 0.00000 1.00000
  Ho4 Ho 0.50000 0.00000 0.00000 1.00000
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