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Sm2Dy4Ho7

Alexandria ALEX

Alex-ID: agm005641826 · Space group: P-31m (#162)

Basic Information

Formula
Sm2Dy4Ho7
Alex-ID
agm005641826
Elements
3
Sites
13
Space group
P-31m (#162)
Crystal system
trigonal
Volume
420.97
ų
Cell a
6.0443
Å
Cell b
6.0446
Å
Cell c
13.3043
Å
α angle
89.99
°
β angle
90.02
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Dy4Ho7
Sm
2.00 · 15.4%
Dy
4.00 · 30.8%
Ho
7.00 · 53.8%

Energy & Stability

Energy above hull
0.1846
eV/atom
Formation energy
0.1802
eV/atom
Corrected total energy
-57.5696
eV
Raw total energy
-57.5696
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.3736
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C7_84_spg162

Decomposition

Sm2DyHo6 Sm(DyHo3)2 SmDy5

Computed at

2023-06-16 14:34:34.459723

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: agm005641826).

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 agm005641826
data_agm005641826
_cell_length_a     6.04432
_cell_length_b     6.04461
_cell_length_c     13.30434
_cell_angle_alpha  89.99211
_cell_angle_beta   90.02120
_cell_angle_gamma  119.99786
_cell_volume       420.96820
_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 0.66667 0.33333 0.00000 1.00000
  Sm2 Sm 0.33333 0.66667 0.00000 1.00000
  Dy1 Dy 0.00009 0.00001 0.60538 1.00000
  Dy2 Dy 0.99991 0.99999 0.39462 1.00000
  Dy3 Dy 0.66666 0.33332 0.50000 1.00000
  Dy4 Dy 0.33334 0.66668 0.50000 1.00000
  Ho1 Ho 0.99996 0.64724 0.78429 1.00000
  Ho2 Ho 0.00004 0.35276 0.21571 1.00000
  Ho3 Ho 0.00000 0.00000 0.00000 1.00000
  Ho4 Ho 0.64726 0.99999 0.78429 1.00000
  Ho5 Ho 0.35274 0.00001 0.21571 1.00000
  Ho6 Ho 0.64728 0.64725 0.21571 1.00000
  Ho7 Ho 0.35272 0.35275 0.78429 1.00000
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