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Sm2Y4Ho

Alexandria ALEX

Alex-ID: agm035972071 · Space group: R3m (#160)

Basic Information

Formula
Sm2Y4Ho
Alex-ID
agm035972071
Elements
3
Sites
7
Space group
R3m (#160)
Crystal system
trigonal
Volume
230.37
ų
Cell a
19.9406
Å
Cell b
19.9406
Å
Cell c
19.9406
Å
α angle
10.54
°
β angle
10.54
°
γ angle
10.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Y4Ho
Sm
2.00 · 28.6%
Y
4.00 · 57.1%
Ho
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0265
eV/atom
Formation energy
0.0201
eV/atom
Corrected total energy
-39.7370
eV
Raw total energy
-39.7370
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0145
eV
DOS at Fermi level
13.6157
Total magnetisation
0.3953
μB

Additional Information

Prototype ID

AB2C4_430_spg160

Decomposition

Sm3(Y2Ho)2 Sm2Y7 Y5Ho

Computed at

2025-03-07 23:40:17

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: agm035972071).

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 agm035972071
data_agm035972071
_cell_length_a     19.94057
_cell_length_b     19.94057
_cell_length_c     19.94057
_cell_angle_alpha  10.53911
_cell_angle_beta   10.53911
_cell_angle_gamma  10.53911
_cell_volume       230.36952
_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 0.23898 0.23898 0.23898 1.00000
  Sm2 Sm 0.14286 0.14286 0.14286 1.00000
  Y1 Y 0.42813 0.42813 0.42813 1.00000
  Y2 Y 0.52417 0.52417 0.52417 1.00000
  Y3 Y 0.33460 0.33460 0.33460 1.00000
  Y4 Y 0.95404 0.95404 0.95404 1.00000
  Ho1 Ho 0.04817 0.04817 0.04817 1.00000
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