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Sm15(HoEr)2

Alexandria ALEX

Alex-ID: agm005550005 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sm15(HoEr)2
Alex-ID
agm005550005
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
651.43
ų
Cell a
8.8273
Å
Cell b
8.8273
Å
Cell c
8.8273
Å
α angle
78.52
°
β angle
78.52
°
γ angle
78.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm15(HoEr)2
Sm
15.00 · 78.9%
Ho
2.00 · 10.5%
Er
2.00 · 10.5%

Energy & Stability

Energy above hull
0.2831
eV/atom
Formation energy
0.2813
eV/atom
Corrected total energy
-83.7907
eV
Raw total energy
-83.7907
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
32.5547
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B2C15_9_spg166

Decomposition

Sm3(Ho2Er)2 Sm3(HoEr2)2 Sm

Computed at

2023-06-04 10:54:55.914434

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: agm005550005).

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 agm005550005
data_agm005550005
_cell_length_a     8.82735
_cell_length_b     8.82735
_cell_length_c     8.82735
_cell_angle_alpha  78.51869
_cell_angle_beta   78.51869
_cell_angle_gamma  78.51869
_cell_volume       651.42642
_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 0.00000 0.00000 0.50000 1.00000
  Sm2 Sm 0.50000 0.00000 0.00000 1.00000
  Sm3 Sm 0.00000 0.50000 0.00000 1.00000
  Sm4 Sm 0.29623 0.70377 0.00000 1.00000
  Sm5 Sm 0.00000 0.29623 0.70377 1.00000
  Sm6 Sm 0.70377 0.00000 0.29623 1.00000
  Sm7 Sm 0.00000 0.70377 0.29623 1.00000
  Sm8 Sm 0.29623 0.00000 0.70377 1.00000
  Sm9 Sm 0.70377 0.29623 0.00000 1.00000
  Sm10 Sm 0.62085 0.62085 0.15421 1.00000
  Sm11 Sm 0.15421 0.62085 0.62085 1.00000
  Sm12 Sm 0.62085 0.15421 0.62085 1.00000
  Sm13 Sm 0.37915 0.37915 0.84579 1.00000
  Sm14 Sm 0.84579 0.37915 0.37915 1.00000
  Sm15 Sm 0.37915 0.84579 0.37915 1.00000
  Ho1 Ho 0.31467 0.31467 0.31467 1.00000
  Ho2 Ho 0.68533 0.68533 0.68533 1.00000
  Er1 Er 0.09285 0.09285 0.09285 1.00000
  Er2 Er 0.90715 0.90715 0.90715 1.00000
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