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Sm2Ho2Er3

Alexandria ALEX

Alex-ID: agm010022977 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Ho2Er3
Alex-ID
agm010022977
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
222.39
ų
Cell a
3.5262
Å
Cell b
8.5563
Å
Cell c
8.7133
Å
α angle
114.10
°
β angle
101.64
°
γ angle
101.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Ho2Er3
Sm
2.00 · 28.6%
Ho
2.00 · 28.6%
Er
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0564
eV/atom
Formation energy
0.0507
eV/atom
Corrected total energy
-31.9380
eV
Raw total energy
-31.9380
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3066
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

A2B2C3_84_spg12

Decomposition

Sm3(Ho2Er)2 HoEr5 Sm3(HoEr2)2

Computed at

2024-07-06 01:31:15.897619

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: agm010022977).

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 agm010022977
data_agm010022977
_cell_length_a     3.52623
_cell_length_b     8.55626
_cell_length_c     8.71331
_cell_angle_alpha  114.10411
_cell_angle_beta   101.64445
_cell_angle_gamma  101.93538
_cell_volume       222.39054
_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 0.36018 0.29083 0.43098 1.00000
  Sm2 Sm 0.63982 0.70917 0.56902 1.00000
  Ho1 Ho 0.80129 0.44592 0.15662 1.00000
  Ho2 Ho 0.19871 0.55408 0.84338 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.41193 0.11519 0.70711 1.00000
  Er3 Er 0.58807 0.88481 0.29289 1.00000
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