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Sm3Ho5Ir

Alexandria ALEX

Alex-ID: agm072777026 · Space group: P1 (#1)

Basic Information

Formula
Sm3Ho5Ir
Alex-ID
agm072777026
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
280.19
ų
Cell a
6.3159
Å
Cell b
6.9508
Å
Cell c
6.7613
Å
α angle
109.07
°
β angle
88.85
°
γ angle
92.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Ho5Ir
Sm
3.00 · 33.3%
Ho
5.00 · 55.6%
Ir
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1075
eV/atom
Formation energy
-0.1593
eV/atom
Corrected total energy
-47.3578
eV
Raw total energy
-47.3578
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8964
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C5_1195_spg1

Decomposition

Sm2Ho7 Ho3Ir Sm

Computed at

2024-09-24 21:06:57.914030

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: agm072777026).

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 agm072777026
data_agm072777026
_cell_length_a     6.31589
_cell_length_b     6.95079
_cell_length_c     6.76132
_cell_angle_alpha  109.07055
_cell_angle_beta   88.85070
_cell_angle_gamma  92.81502
_cell_volume       280.19291
_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 0.61069 0.55004 0.64244 1.00000
  Sm2 Sm 0.60267 0.01194 0.51726 1.00000
  Sm3 Sm 0.44926 0.53059 0.13127 1.00000
  Ho1 Ho 0.41339 0.01699 0.02570 1.00000
  Ho2 Ho 0.11809 0.73164 0.58484 1.00000
  Ho3 Ho 0.92964 0.27451 0.22211 1.00000
  Ho4 Ho 0.09495 0.25317 0.71711 1.00000
  Ho5 Ho 0.96007 0.73995 0.09977 1.00000
  Ir1 Ir 0.82596 0.95779 0.85605 1.00000
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