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Sm2Y2HoMg2

Alexandria ALEX

Alex-ID: agm004547862 · Space group: R-3m (#166)

Basic Information

Formula
Sm2Y2HoMg2
Alex-ID
agm004547862
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
209.35
ų
Cell a
5.4703
Å
Cell b
5.4703
Å
Cell c
8.6736
Å
α angle
71.62
°
β angle
71.62
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Y2HoMg2
Sm
2.00 · 28.6%
Y
2.00 · 28.6%
Ho
1.00 · 14.3%
Mg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0445
eV/atom
Formation energy
-0.0224
eV/atom
Corrected total energy
-30.2978
eV
Raw total energy
-30.2978
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3837
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

SmYMg2 YHoMg Y2Mg Sm

Computed at

2022-06-22 07:18:26.579326

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: agm004547862).

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 agm004547862
data_agm004547862
_cell_length_a     5.47031
_cell_length_b     5.47031
_cell_length_c     8.67355
_cell_angle_alpha  71.61841
_cell_angle_beta   71.61841
_cell_angle_gamma  60.00000
_cell_volume       209.34568
_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 0.15549 0.15549 0.53353 1.00000
  Sm2 Sm 0.84451 0.84451 0.46647 1.00000
  Y1 Y 0.57447 0.57447 0.27658 1.00000
  Y2 Y 0.42553 0.42553 0.72342 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.70999 0.70999 0.87004 1.00000
  Mg2 Mg 0.29001 0.29001 0.12996 1.00000
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