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SmHoNi

Alexandria ALEX

Alex-ID: agm005674474 · Space group: Pmma (#51)

Basic Information

Formula
SmHoNi
Alex-ID
agm005674474
Elements
3
Sites
18
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
439.28
ų
Cell a
3.6900
Å
Cell b
8.0175
Å
Cell c
14.8485
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmHoNi
Sm
6.00 · 33.3%
Ho
6.00 · 33.3%
Ni
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0532
eV/atom
Formation energy
-0.2604
eV/atom
Corrected total energy
-95.2024
eV
Raw total energy
-95.2023
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0260
eV
DOS at Fermi level
18.3668
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8591_spg51

Decomposition

HoNi Sm

Computed at

2023-06-18 01:40:26.925898

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: agm005674474).

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 agm005674474
data_agm005674474
_cell_length_a     3.68995
_cell_length_b     8.01749
_cell_length_c     14.84848
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       439.27999
_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 0.00000 0.19234 0.94624 1.00000
  Sm2 Sm 0.00000 0.80766 0.05376 1.00000
  Sm3 Sm 0.00000 0.19234 0.55376 1.00000
  Sm4 Sm 0.00000 0.80766 0.44624 1.00000
  Sm5 Sm 0.00000 0.11981 0.25000 1.00000
  Sm6 Sm 0.00000 0.88019 0.75000 1.00000
  Ho1 Ho 0.50000 0.41248 0.11437 1.00000
  Ho2 Ho 0.50000 0.58752 0.88563 1.00000
  Ho3 Ho 0.50000 0.41248 0.38563 1.00000
  Ho4 Ho 0.50000 0.58752 0.61437 1.00000
  Ho5 Ho 0.50000 0.74602 0.25000 1.00000
  Ho6 Ho 0.50000 0.25398 0.75000 1.00000
  Ni1 Ni 0.50000 0.06556 0.09190 1.00000
  Ni2 Ni 0.50000 0.93444 0.90810 1.00000
  Ni3 Ni 0.50000 0.06556 0.40810 1.00000
  Ni4 Ni 0.50000 0.93444 0.59190 1.00000
  Ni5 Ni 0.00000 0.48778 0.25000 1.00000
  Ni6 Ni 0.00000 0.51222 0.75000 1.00000
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