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Sm4Ho3Er2

Alexandria ALEX

Alex-ID: agm005590337 · Space group: C2/c (#15)

Basic Information

Formula
Sm4Ho3Er2
Alex-ID
agm005590337
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
575.94
ų
Cell a
5.9753
Å
Cell b
10.1764
Å
Cell c
10.1764
Å
α angle
69.73
°
β angle
84.13
°
γ angle
84.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Ho3Er2
Sm
8.00 · 44.4%
Ho
6.00 · 33.3%
Er
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0998
eV/atom
Formation energy
0.0951
eV/atom
Corrected total energy
-81.7987
eV
Raw total energy
-81.7987
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
24.4767
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

A2B3C4_295_spg15

Decomposition

Sm3(Ho2Er)2 Sm3(HoEr2)2 Sm

Computed at

2023-06-28 21:12:07.317365

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: agm005590337).

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 agm005590337
data_agm005590337
_cell_length_a     5.97530
_cell_length_b     10.17643
_cell_length_c     10.17643
_cell_angle_alpha  69.72588
_cell_angle_beta   84.13375
_cell_angle_gamma  84.13375
_cell_volume       575.94301
_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 0.54715 0.04717 0.82491 1.00000
  Sm2 Sm 0.95285 0.17509 0.95283 1.00000
  Sm3 Sm 0.45285 0.95283 0.17509 1.00000
  Sm4 Sm 0.04715 0.82491 0.04717 1.00000
  Sm5 Sm 0.61573 0.83736 0.61763 1.00000
  Sm6 Sm 0.88427 0.38237 0.16264 1.00000
  Sm7 Sm 0.38427 0.16264 0.38237 1.00000
  Sm8 Sm 0.11573 0.61763 0.83736 1.00000
  Ho1 Ho 0.08104 0.98362 0.67926 1.00000
  Ho2 Ho 0.41896 0.32074 0.01638 1.00000
  Ho3 Ho 0.91896 0.01638 0.32074 1.00000
  Ho4 Ho 0.58104 0.67926 0.98362 1.00000
  Ho5 Ho 0.25000 0.34881 0.65119 1.00000
  Ho6 Ho 0.75000 0.65119 0.34881 1.00000
  Er1 Er 0.20569 0.70870 0.49588 1.00000
  Er2 Er 0.29431 0.50412 0.29130 1.00000
  Er3 Er 0.79431 0.29130 0.50412 1.00000
  Er4 Er 0.70569 0.49588 0.70870 1.00000
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