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Sm2HoEr6

Alexandria ALEX

Alex-ID: agm033003111 · Space group: C2/m (#12)

Basic Information

Formula
Sm2HoEr6
Alex-ID
agm033003111
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
281.00
ų
Cell a
9.4273
Å
Cell b
9.4273
Å
Cell c
9.4678
Å
α angle
64.74
°
β angle
115.26
°
γ angle
158.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2HoEr6
Sm
2.00 · 22.2%
Ho
1.00 · 11.1%
Er
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.0056
eV/atom
Corrected total energy
-41.4532
eV
Raw total energy
-41.4532
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1731
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_558_spg2

Decomposition

Sm2HoEr6

Computed at

2025-01-01 07:48:11

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: agm033003111).

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 agm033003111
data_agm033003111
_cell_length_a     9.42730
_cell_length_b     9.42730
_cell_length_c     9.46780
_cell_angle_alpha  64.73559
_cell_angle_beta   115.26441
_cell_angle_gamma  158.23472
_cell_volume       281.00240
_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 0.33397 0.66603 0.50064 1.00000
  Sm2 Sm 0.66603 0.33397 0.49936 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.85274 0.14726 0.83659 1.00000
  Er2 Er 0.14726 0.85274 0.16341 1.00000
  Er3 Er 0.81440 0.18560 0.16436 1.00000
  Er4 Er 0.18560 0.81440 0.83564 1.00000
  Er5 Er 0.51922 0.48078 0.83520 1.00000
  Er6 Er 0.48078 0.51922 0.16480 1.00000
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