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Sm3Ho3Er5

Alexandria ALEX

Alex-ID: agm008337142 · Space group: P1 (#1)

Basic Information

Formula
Sm3Ho3Er5
Alex-ID
agm008337142
Elements
3
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
345.76
ų
Cell a
6.1269
Å
Cell b
7.9301
Å
Cell c
7.9205
Å
α angle
107.42
°
β angle
97.38
°
γ angle
104.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Ho3Er5
Sm
3.00 · 27.3%
Ho
3.00 · 27.3%
Er
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0279
eV/atom
Formation energy
0.0221
eV/atom
Corrected total energy
-50.4774
eV
Raw total energy
-50.4774
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.8817
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B3C5_74_spg8

Decomposition

Sm3(Ho2Er)2 HoEr5 Sm3(HoEr2)2

Computed at

2024-05-12 23:34:25.160265

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: agm008337142).

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 agm008337142
data_agm008337142
_cell_length_a     6.12687
_cell_length_b     7.93013
_cell_length_c     7.92050
_cell_angle_alpha  107.42193
_cell_angle_beta   97.37576
_cell_angle_gamma  104.97266
_cell_volume       345.76386
_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 0.99950 0.45468 0.99992 1.00000
  Sm2 Sm 0.36376 0.90891 0.27305 1.00000
  Sm3 Sm 0.72764 0.36377 0.54553 1.00000
  Ho1 Ho 0.45450 0.27246 0.09058 1.00000
  Ho2 Ho 0.09113 0.81899 0.81784 1.00000
  Ho3 Ho 0.90957 0.09005 0.18071 1.00000
  Er1 Er 0.18169 0.18136 0.63716 1.00000
  Er2 Er 0.81773 0.72787 0.36500 1.00000
  Er3 Er 0.54540 0.63699 0.90809 1.00000
  Er4 Er 0.27298 0.54594 0.45510 1.00000
  Er5 Er 0.63609 0.99899 0.72703 1.00000
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