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Sm3Ho4Er3

Alexandria ALEX

Alex-ID: agm005689946 · Space group: Amm2 (#38)

Basic Information

Formula
Sm3Ho4Er3
Alex-ID
agm005689946
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
321.06
ų
Cell a
3.6702
Å
Cell b
9.3529
Å
Cell c
9.3529
Å
α angle
90.21
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Ho4Er3
Sm
3.00 · 30.0%
Ho
4.00 · 40.0%
Er
3.00 · 30.0%

Energy & Stability

Energy above hull
0.1053
eV/atom
Formation energy
0.0997
eV/atom
Corrected total energy
-45.1759
eV
Raw total energy
-45.1759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
7.5933
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

A3B3C4_22_spg38

Decomposition

Sm3(Ho2Er)2 HoEr5 Sm3(HoEr2)2

Computed at

2023-06-29 09:06:52.498067

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: agm005689946).

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 agm005689946
data_agm005689946
_cell_length_a     3.67020
_cell_length_b     9.35295
_cell_length_c     9.35295
_cell_angle_alpha  90.20785
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       321.05847
_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 0.50000 0.82746 0.17254 1.00000
  Sm2 Sm 0.50000 0.32608 0.32729 1.00000
  Sm3 Sm 0.50000 0.67271 0.67392 1.00000
  Ho1 Ho 0.00000 0.62597 0.37403 1.00000
  Ho2 Ho 0.00000 0.37303 0.62697 1.00000
  Ho3 Ho 0.00000 0.87684 0.87266 1.00000
  Ho4 Ho 0.00000 0.12734 0.12316 1.00000
  Er1 Er 0.00000 0.49577 0.99853 1.00000
  Er2 Er 0.00000 0.00147 0.50423 1.00000
  Er3 Er 0.50000 0.17335 0.82665 1.00000
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