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Sm3Y4Ho5

Alexandria ALEX

Alex-ID: agm005694453 · Space group: P-1 (#2)

Basic Information

Formula
Sm3Y4Ho5
Alex-ID
agm005694453
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
384.31
ų
Cell a
7.1328
Å
Cell b
11.2747
Å
Cell c
12.8500
Å
α angle
151.29
°
β angle
56.35
°
γ angle
129.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Y4Ho5
Sm
3.00 · 25.0%
Y
4.00 · 33.3%
Ho
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0262
eV/atom
Formation energy
0.0207
eV/atom
Corrected total energy
-62.6675
eV
Raw total energy
-62.6675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0147
eV
DOS at Fermi level
16.1214
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_119_spg2

Decomposition

Sm3(Y2Ho)2 Y5Ho SmHo5

Computed at

2023-06-29 14:13:34.499493

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: agm005694453).

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 agm005694453
data_agm005694453
_cell_length_a     7.13276
_cell_length_b     11.27473
_cell_length_c     12.85002
_cell_angle_alpha  151.28992
_cell_angle_beta   56.35433
_cell_angle_gamma  129.27017
_cell_volume       384.31290
_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 0.58147 0.16502 0.33255 1.00000
  Sm2 Sm 0.00000 0.00000 0.50000 1.00000
  Sm3 Sm 0.41853 0.83498 0.66745 1.00000
  Y1 Y 0.91693 0.83439 0.66739 1.00000
  Y2 Y 0.83157 0.66456 0.83256 1.00000
  Y3 Y 0.16843 0.33544 0.16744 1.00000
  Y4 Y 0.08307 0.16561 0.33261 1.00000
  Ho1 Ho 0.33271 0.66719 0.83463 1.00000
  Ho2 Ho 0.50000 0.00000 0.50000 1.00000
  Ho3 Ho 0.74960 0.49928 0.99973 1.00000
  Ho4 Ho 0.25040 0.50072 0.00027 1.00000
  Ho5 Ho 0.66729 0.33281 0.16537 1.00000
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