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Sm2DyHo2

Alexandria ALEX

Alex-ID: agm034994316 · Space group: I4/mmm (#139)

Basic Information

Formula
Sm2DyHo2
Alex-ID
agm034994316
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
160.58
ų
Cell a
12.8431
Å
Cell b
12.8431
Å
Cell c
12.8431
Å
α angle
164.02
°
β angle
164.02
°
γ angle
22.68
°

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
0.0231
eV/atom
Formation energy
0.0188
eV/atom
Corrected total energy
-23.1139
eV
Raw total energy
-23.1139
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6646
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2_417_spg65

Decomposition

Sm3(DyHo2)2 Sm2Ho7 Sm4DyHo

Computed at

2025-04-16 04:40:53

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: agm034994316).

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 agm034994316
data_agm034994316
_cell_length_a     12.84310
_cell_length_b     12.84310
_cell_length_c     12.84310
_cell_angle_alpha  164.01738
_cell_angle_beta   164.01738
_cell_angle_gamma  22.67736
_cell_volume       160.57656
_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 0.60081 0.60081 0.00000 1.00000
  Sm2 Sm 0.39919 0.39919 0.00000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.79897 0.79897 0.00000 1.00000
  Ho2 Ho 0.20103 0.20103 0.00000 1.00000
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