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SmHo4Er3

Alexandria ALEX

Alex-ID: agm017185136 · Space group: C2/m (#12)

Basic Information

Formula
SmHo4Er3
Alex-ID
agm017185136
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
247.91
ų
Cell a
11.9524
Å
Cell b
11.9524
Å
Cell c
6.1238
Å
α angle
75.17
°
β angle
104.83
°
γ angle
162.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmHo4Er3
Sm
1.00 · 12.5%
Ho
4.00 · 50.0%
Er
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-0.0004
eV/atom
Corrected total energy
-36.7292
eV
Raw total energy
-36.7292
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
9.7079
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C4_729_spg10

Decomposition

Sm3(Ho2Er)2 HoEr5 Sm2Ho7

Computed at

2025-03-02 03:43:42

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: agm017185136).

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 agm017185136
data_agm017185136
_cell_length_a     11.95235
_cell_length_b     11.95235
_cell_length_c     6.12385
_cell_angle_alpha  75.17189
_cell_angle_beta   104.82811
_cell_angle_gamma  162.94025
_cell_volume       247.90970
_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
  Ho1 Ho 0.12534 0.87466 0.96134 1.00000
  Ho2 Ho 0.87466 0.12534 0.03866 1.00000
  Ho3 Ho 0.25028 0.74972 0.75023 1.00000
  Ho4 Ho 0.74972 0.25028 0.24977 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.37441 0.62559 0.53954 1.00000
  Er3 Er 0.62559 0.37441 0.46046 1.00000
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