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Sm11Dy9Ho4

Alexandria ALEX

Alex-ID: agm005751398 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Sm11Dy9Ho4
Alex-ID
agm005751398
Elements
3
Sites
24
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
786.35
ų
Cell a
3.6457
Å
Cell b
15.3130
Å
Cell c
15.3130
Å
α angle
113.10
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm11Dy9Ho4
Sm
11.00 · 45.8%
Dy
9.00 · 37.5%
Ho
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0610
eV/atom
Formation energy
0.0571
eV/atom
Corrected total energy
-110.3350
eV
Raw total energy
-110.3350
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
30.8222
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

A4B9C11_1_spg65

Decomposition

Sm3(DyHo2)2 Sm4DyHo SmDy5

Computed at

2023-07-11 07:42:50.025208

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: agm005751398).

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 agm005751398
data_agm005751398
_cell_length_a     3.64571
_cell_length_b     15.31302
_cell_length_c     15.31302
_cell_angle_alpha  113.09663
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       786.35408
_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 0.59418 0.95649 1.00000
  Sm2 Sm 0.00000 0.40582 0.04351 1.00000
  Sm3 Sm 0.00000 0.95649 0.59418 1.00000
  Sm4 Sm 0.00000 0.04351 0.40582 1.00000
  Sm5 Sm 0.00000 0.63167 0.36833 1.00000
  Sm6 Sm 0.00000 0.36833 0.63167 1.00000
  Sm7 Sm 0.00000 0.83968 0.16032 1.00000
  Sm8 Sm 0.00000 0.16032 0.83968 1.00000
  Sm9 Sm 0.00000 0.00000 0.00000 1.00000
  Sm10 Sm 0.00000 0.70745 0.70745 1.00000
  Sm11 Sm 0.00000 0.29255 0.29255 1.00000
  Dy1 Dy 0.50000 0.63071 0.16515 1.00000
  Dy2 Dy 0.50000 0.36929 0.83485 1.00000
  Dy3 Dy 0.50000 0.16515 0.63071 1.00000
  Dy4 Dy 0.50000 0.83485 0.36929 1.00000
  Dy5 Dy 0.50000 0.78602 0.93172 1.00000
  Dy6 Dy 0.50000 0.21398 0.06828 1.00000
  Dy7 Dy 0.50000 0.93172 0.78602 1.00000
  Dy8 Dy 0.50000 0.06828 0.21398 1.00000
  Dy9 Dy 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.50000 0.55507 0.75838 1.00000
  Ho2 Ho 0.50000 0.44493 0.24162 1.00000
  Ho3 Ho 0.50000 0.75838 0.55507 1.00000
  Ho4 Ho 0.50000 0.24162 0.44493 1.00000
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