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Sm4Ho3Er5

Alexandria ALEX

Alex-ID: agm005698749 · Space group: P-1 (#2)

Basic Information

Formula
Sm4Ho3Er5
Alex-ID
agm005698749
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
379.18
ų
Cell a
7.1005
Å
Cell b
11.2235
Å
Cell c
12.7924
Å
α angle
151.27
°
β angle
56.28
°
γ angle
129.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Ho3Er5
Sm
4.00 · 33.3%
Ho
3.00 · 25.0%
Er
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0262
eV/atom
Formation energy
0.0204
eV/atom
Corrected total energy
-55.1994
eV
Raw total energy
-55.1994
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
15.2212
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

A3B4C5_119_spg2

Decomposition

Sm3(Ho2Er)2 Sm3(HoEr2)2

Computed at

2023-06-29 14:31:02.833311

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: agm005698749).

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 agm005698749
data_agm005698749
_cell_length_a     7.10048
_cell_length_b     11.22345
_cell_length_c     12.79241
_cell_angle_alpha  151.26800
_cell_angle_beta   56.28198
_cell_angle_gamma  129.30951
_cell_volume       379.17964
_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 0.91658 0.83465 0.66661 1.00000
  Sm2 Sm 0.83193 0.66357 0.83204 1.00000
  Sm3 Sm 0.16807 0.33643 0.16796 1.00000
  Sm4 Sm 0.08342 0.16535 0.33339 1.00000
  Ho1 Ho 0.58018 0.16374 0.33221 1.00000
  Ho2 Ho 0.00000 0.00000 0.50000 1.00000
  Ho3 Ho 0.41982 0.83626 0.66779 1.00000
  Er1 Er 0.33184 0.66491 0.83362 1.00000
  Er2 Er 0.50000 0.00000 0.50000 1.00000
  Er3 Er 0.75173 0.49908 0.99907 1.00000
  Er4 Er 0.24827 0.50092 0.00093 1.00000
  Er5 Er 0.66816 0.33509 0.16638 1.00000
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