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Sm3Ho3Er2

Alexandria ALEX

Alex-ID: agm003327596 · Space group: Cmcm (#63)

Basic Information

Formula
Sm3Ho3Er2
Alex-ID
agm003327596
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
522.79
ų
Cell a
5.5034
Å
Cell b
6.5075
Å
Cell c
16.1084
Å
α angle
90.00
°
β angle
90.00
°
γ angle
115.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Ho3Er2
Sm
6.00 · 37.5%
Ho
6.00 · 37.5%
Er
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1489
eV/atom
Formation energy
0.1437
eV/atom
Corrected total energy
-71.7645
eV
Raw total energy
-71.7645
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
27.6378
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B3C3_82_spg63

Decomposition

Sm3(Ho2Er)2 Sm3(HoEr2)2 Sm

Computed at

2023-03-26 21:25:32.509332

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: agm003327596).

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 agm003327596
data_agm003327596
_cell_length_a     5.50341
_cell_length_b     6.50755
_cell_length_c     16.10835
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  115.01453
_cell_volume       522.78644
_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 0.61780 0.23560 0.44922 1.00000
  Sm2 Sm 0.38220 0.76440 0.94922 1.00000
  Sm3 Sm 0.61780 0.23560 0.05078 1.00000
  Sm4 Sm 0.38220 0.76440 0.55078 1.00000
  Sm5 Sm 0.45949 0.91897 0.25000 1.00000
  Sm6 Sm 0.54051 0.08103 0.75000 1.00000
  Ho1 Ho 0.92254 0.84508 0.40928 1.00000
  Ho2 Ho 0.07746 0.15492 0.90928 1.00000
  Ho3 Ho 0.92254 0.84508 0.09072 1.00000
  Ho4 Ho 0.07746 0.15492 0.59072 1.00000
  Ho5 Ho 0.73675 0.47349 0.25000 1.00000
  Ho6 Ho 0.26325 0.52651 0.75000 1.00000
  Er1 Er 0.77644 0.55288 0.86798 1.00000
  Er2 Er 0.22356 0.44712 0.36798 1.00000
  Er3 Er 0.77644 0.55288 0.63202 1.00000
  Er4 Er 0.22356 0.44712 0.13202 1.00000
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