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Sm5Ho3Er4

Alexandria ALEX

Alex-ID: agm026682017 · Space group: P-1 (#2)

Basic Information

Formula
Sm5Ho3Er4
Alex-ID
agm026682017
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
383.87
ų
Cell a
6.2103
Å
Cell b
7.1875
Å
Cell c
8.8473
Å
α angle
101.74
°
β angle
96.73
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5Ho3Er4
Sm
5.00 · 41.7%
Ho
3.00 · 25.0%
Er
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
0.0021
eV/atom
Corrected total energy
-55.5792
eV
Raw total energy
-55.5792
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
16.8432
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_168_spg2

Decomposition

Sm3(Ho2Er)2 Sm3(HoEr2)2 Sm

Computed at

2025-01-25 05:40:20

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: agm026682017).

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 agm026682017
data_agm026682017
_cell_length_a     6.21028
_cell_length_b     7.18746
_cell_length_c     8.84725
_cell_angle_alpha  101.73524
_cell_angle_beta   96.73232
_cell_angle_gamma  90.02955
_cell_volume       383.86615
_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 0.88912 0.58403 0.83474 1.00000
  Sm2 Sm 0.50000 0.00000 0.50000 1.00000
  Sm3 Sm 0.00006 0.24792 0.49929 1.00000
  Sm4 Sm 0.99994 0.75208 0.50071 1.00000
  Sm5 Sm 0.11088 0.41597 0.16526 1.00000
  Ho1 Ho 0.38861 0.83441 0.83604 1.00000
  Ho2 Ho 0.50000 0.50000 0.50000 1.00000
  Ho3 Ho 0.61139 0.16559 0.16396 1.00000
  Er1 Er 0.61052 0.66681 0.16440 1.00000
  Er2 Er 0.88892 0.08307 0.83468 1.00000
  Er3 Er 0.11108 0.91693 0.16532 1.00000
  Er4 Er 0.38948 0.33319 0.83560 1.00000
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