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Sm2Ho5Er2

Alexandria ALEX

Alex-ID: agm009299647 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Ho5Er2
Alex-ID
agm009299647
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
285.19
ų
Cell a
5.5505
Å
Cell b
5.5505
Å
Cell c
10.3865
Å
α angle
84.29
°
β angle
84.29
°
γ angle
63.82
°

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
0.1321
eV/atom
Formation energy
0.1270
eV/atom
Corrected total energy
-40.3220
eV
Raw total energy
-40.3220
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.5168
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A2B2C5_967_spg12

Decomposition

Sm3(Ho2Er)2 HoEr5 Sm2Ho7

Computed at

2024-05-10 15:23:32.192395

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: agm009299647).

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 agm009299647
data_agm009299647
_cell_length_a     5.55051
_cell_length_b     5.55051
_cell_length_c     10.38652
_cell_angle_alpha  84.29346
_cell_angle_beta   84.29346
_cell_angle_gamma  63.82007
_cell_volume       285.18560
_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 0.67067 0.67067 0.22717 1.00000
  Sm2 Sm 0.32933 0.32933 0.77283 1.00000
  Ho1 Ho 0.66528 0.66528 0.89303 1.00000
  Ho2 Ho 0.33472 0.33472 0.10697 1.00000
  Ho3 Ho 0.33428 0.33428 0.43886 1.00000
  Ho4 Ho 0.66572 0.66572 0.56114 1.00000
  Ho5 Ho 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.00124 0.00124 0.33594 1.00000
  Er2 Er 0.99876 0.99876 0.66406 1.00000
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