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Sm2DyHo4

Alexandria ALEX

Alex-ID: agm003441925 · Space group: P2_1/m (#11)

Basic Information

Formula
Sm2DyHo4
Alex-ID
agm003441925
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
448.18
ų
Cell a
6.0676
Å
Cell b
6.5863
Å
Cell c
11.6244
Å
α angle
90.00
°
β angle
105.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2DyHo4
Sm
4.00 · 28.6%
Dy
2.00 · 14.3%
Ho
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1428
eV/atom
Formation energy
0.1382
eV/atom
Corrected total energy
-62.7945
eV
Raw total energy
-62.7945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0176
eV
DOS at Fermi level
23.7548
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C4_921_spg11

Decomposition

Sm2DyHo6 Sm3(DyHo2)2 Sm2Ho7

Computed at

2022-02-19 20:43:20.117657

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: agm003441925).

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 agm003441925
data_agm003441925
_cell_length_a     6.06758
_cell_length_b     6.58634
_cell_length_c     11.62445
_cell_angle_alpha  90.00000
_cell_angle_beta   105.25384
_cell_angle_gamma  90.00000
_cell_volume       448.18356
_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 0.60819 0.75000 0.00740 1.00000
  Sm2 Sm 0.39181 0.25000 0.99260 1.00000
  Sm3 Sm 0.29346 0.25000 0.44657 1.00000
  Sm4 Sm 0.70654 0.75000 0.55343 1.00000
  Dy1 Dy 0.16555 0.75000 0.14152 1.00000
  Dy2 Dy 0.83445 0.25000 0.85848 1.00000
  Ho1 Ho 0.63421 0.49540 0.28852 1.00000
  Ho2 Ho 0.98595 0.75000 0.83808 1.00000
  Ho3 Ho 0.01405 0.25000 0.16192 1.00000
  Ho4 Ho 0.63421 0.00460 0.28852 1.00000
  Ho5 Ho 0.85881 0.25000 0.57426 1.00000
  Ho6 Ho 0.36579 0.99540 0.71148 1.00000
  Ho7 Ho 0.36579 0.50460 0.71148 1.00000
  Ho8 Ho 0.14119 0.75000 0.42574 1.00000
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