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Sm3HoEr7

Alexandria ALEX

Alex-ID: agm005979734 · Space group: P2/m (#10)

Basic Information

Formula
Sm3HoEr7
Alex-ID
agm005979734
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
353.77
ų
Cell a
8.8100
Å
Cell b
10.0239
Å
Cell c
5.4799
Å
α angle
89.98
°
β angle
128.44
°
γ angle
106.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3HoEr7
Sm
3.00 · 27.3%
Ho
1.00 · 9.1%
Er
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1606
eV/atom
Formation energy
0.1552
eV/atom
Corrected total energy
-48.9823
eV
Raw total energy
-48.9823
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.5743
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_250_spg10

Decomposition

Sm2Er7 Sm3(HoEr2)2 SmEr2

Computed at

2023-08-14 00:06:52.549494

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: agm005979734).

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 agm005979734
data_agm005979734
_cell_length_a     8.81002
_cell_length_b     10.02390
_cell_length_c     5.47988
_cell_angle_alpha  89.98442
_cell_angle_beta   128.43773
_cell_angle_gamma  106.34607
_cell_volume       353.77477
_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 0.21539 0.99577 0.71566 1.00000
  Sm2 Sm 0.00000 0.50000 0.00000 1.00000
  Sm3 Sm 0.78461 0.00423 0.28434 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.90539 0.82961 0.90562 1.00000
  Er2 Er 0.81763 0.63770 0.31780 1.00000
  Er3 Er 0.63994 0.28929 0.14017 1.00000
  Er4 Er 0.36006 0.71071 0.85983 1.00000
  Er5 Er 0.50000 0.00000 0.50000 1.00000
  Er6 Er 0.18237 0.36230 0.68220 1.00000
  Er7 Er 0.09461 0.17039 0.09438 1.00000
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