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Sm2Ho5Er2

Alexandria ALEX

Alex-ID: agm009986302 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Ho5Er2
Alex-ID
agm009986302
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
282.48
ų
Cell a
7.9010
Å
Cell b
7.9010
Å
Cell c
10.6422
Å
α angle
77.06
°
β angle
77.06
°
γ angle
25.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Ho5Er2
Sm
2.00 · 22.2%
Ho
5.00 · 55.6%
Er
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0206
eV/atom
Formation energy
0.0156
eV/atom
Corrected total energy
-41.3252
eV
Raw total energy
-41.3252
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4960
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_277_spg12

Decomposition

Sm3(Ho2Er)2 HoEr5 Sm2Ho7

Computed at

2024-05-15 15:29:34.820838

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: agm009986302).

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 agm009986302
data_agm009986302
_cell_length_a     7.90097
_cell_length_b     7.90097
_cell_length_c     10.64219
_cell_angle_alpha  77.05686
_cell_angle_beta   77.05686
_cell_angle_gamma  25.90616
_cell_volume       282.48027
_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 0.66655 0.66655 0.77748 1.00000
  Sm2 Sm 0.33345 0.33345 0.22252 1.00000
  Ho1 Ho 0.66661 0.66661 0.11177 1.00000
  Ho2 Ho 0.33339 0.33339 0.88823 1.00000
  Ho3 Ho 0.66596 0.66596 0.44431 1.00000
  Ho4 Ho 0.33404 0.33404 0.55569 1.00000
  Ho5 Ho 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.99992 0.99992 0.66574 1.00000
  Er2 Er 0.00008 0.00008 0.33426 1.00000
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