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Sm2DyHo2

Alexandria ALEX

Alex-ID: agm036332999 · Space group: I4/mmm (#139)

Basic Information

Formula
Sm2DyHo2
Alex-ID
agm036332999
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
160.62
ų
Cell a
12.8659
Å
Cell b
12.8659
Å
Cell c
12.8659
Å
α angle
164.06
°
β angle
164.06
°
γ angle
22.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2DyHo2
Sm
2.00 · 40.0%
Dy
1.00 · 20.0%
Ho
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0241
eV/atom
Formation energy
0.0198
eV/atom
Corrected total energy
-23.1089
eV
Raw total energy
-23.1089
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6834
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_417_spg65

Decomposition

Sm3(DyHo2)2 Sm2Ho7 Sm4DyHo

Computed at

2025-04-16 04:41:02

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: agm036332999).

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 agm036332999
data_agm036332999
_cell_length_a     12.86585
_cell_length_b     12.86585
_cell_length_c     12.86585
_cell_angle_alpha  164.05890
_cell_angle_beta   164.05890
_cell_angle_gamma  22.61806
_cell_volume       160.61593
_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 0.80137 0.80137 0.00000 1.00000
  Sm2 Sm 0.19863 0.19863 0.00000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.59797 0.59797 0.00000 1.00000
  Ho2 Ho 0.40203 0.40203 0.00000 1.00000
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