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SmDy2HoMg

Alexandria ALEX

Alex-ID: agm005014593 · Space group: P2_1/m (#11)

Basic Information

Formula
SmDy2HoMg
Alex-ID
agm005014593
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
303.86
ų
Cell a
5.5829
Å
Cell b
6.1236
Å
Cell c
9.4110
Å
α angle
70.81
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDy2HoMg
Sm
2.00 · 20.0%
Dy
4.00 · 40.0%
Ho
2.00 · 20.0%
Mg
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0588
eV/atom
Formation energy
0.0179
eV/atom
Corrected total energy
-40.0290
eV
Raw total energy
-40.0290
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0172
eV
DOS at Fermi level
14.4172
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

ABCD2_1555_spg11

Decomposition

Sm5DyMg6 DyHoMg Dy2Ho7 SmDy5

Computed at

2022-08-04 12:23:22.493925

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: agm005014593).

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 agm005014593
data_agm005014593
_cell_length_a     5.58292
_cell_length_b     6.12358
_cell_length_c     9.41103
_cell_angle_alpha  70.81155
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       303.86463
_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 0.75000 0.35360 0.61014 1.00000
  Sm2 Sm 0.25000 0.64640 0.38986 1.00000
  Dy1 Dy 0.75000 0.75244 0.79840 1.00000
  Dy2 Dy 0.25000 0.24756 0.20160 1.00000
  Dy3 Dy 0.25000 0.01961 0.60458 1.00000
  Dy4 Dy 0.75000 0.98039 0.39542 1.00000
  Ho1 Ho 0.25000 0.83369 0.00182 1.00000
  Ho2 Ho 0.75000 0.16631 0.99818 1.00000
  Mg1 Mg 0.75000 0.57649 0.19471 1.00000
  Mg2 Mg 0.25000 0.42351 0.80529 1.00000
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