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Sm3HoEr8

Alexandria ALEX

Alex-ID: agm017642454 · Space group: P-31m (#162)

Basic Information

Formula
Sm3HoEr8
Alex-ID
agm017642454
Elements
3
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
374.09
ų
Cell a
6.1498
Å
Cell b
6.1498
Å
Cell c
11.4216
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3HoEr8
Sm
3.00 · 25.0%
Ho
1.00 · 8.3%
Er
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
0.0034
eV/atom
Corrected total energy
-55.2113
eV
Raw total energy
-55.2113
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
15.4912
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_7_spg147

Decomposition

Sm2HoEr6 Sm2Er7 Sm3(HoEr2)2

Computed at

2025-02-06 15:14:08

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: agm017642454).

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 agm017642454
data_agm017642454
_cell_length_a     6.14982
_cell_length_b     6.14982
_cell_length_c     11.42157
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       374.09439
_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 0.33333 0.66667 0.50000 1.00000
  Sm2 Sm 0.66667 0.33333 0.50000 1.00000
  Sm3 Sm 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.33349 0.33349 0.24732 1.00000
  Er2 Er 0.00000 0.33349 0.75268 1.00000
  Er3 Er 0.66651 0.66651 0.75268 1.00000
  Er4 Er 0.66651 0.00000 0.24732 1.00000
  Er5 Er 0.00000 0.66651 0.24732 1.00000
  Er6 Er 0.33349 0.00000 0.75268 1.00000
  Er7 Er 0.66667 0.33333 0.00000 1.00000
  Er8 Er 0.33333 0.66667 0.00000 1.00000
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