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Sm2HoIr

Alexandria ALEX

Alex-ID: agm005708662 · Space group: Pnma (#62)

Basic Information

Formula
Sm2HoIr
Alex-ID
agm005708662
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
448.38
ų
Cell a
6.3931
Å
Cell b
7.2692
Å
Cell c
9.6484
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2HoIr
Sm
8.00 · 50.0%
Ho
4.00 · 25.0%
Ir
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0126
eV/atom
Formation energy
-0.5175
eV/atom
Corrected total energy
-99.8258
eV
Raw total energy
-99.8258
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
17.5252
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6950_spg62

Decomposition

Sm3Ir Ho7Ir3 Sm

Computed at

2023-07-13 13:06:57.047440

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: agm005708662).

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 agm005708662
data_agm005708662
_cell_length_a     6.39307
_cell_length_b     7.26915
_cell_length_c     9.64845
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       448.38454
_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 0.17384 0.67835 0.06435 1.00000
  Sm2 Sm 0.32616 0.17835 0.43565 1.00000
  Sm3 Sm 0.82616 0.32165 0.56435 1.00000
  Sm4 Sm 0.67384 0.82165 0.93565 1.00000
  Sm5 Sm 0.82616 0.32165 0.93565 1.00000
  Sm6 Sm 0.67384 0.82165 0.56435 1.00000
  Sm7 Sm 0.17384 0.67835 0.43565 1.00000
  Sm8 Sm 0.32616 0.17835 0.06435 1.00000
  Ho1 Ho 0.64263 0.53676 0.25000 1.00000
  Ho2 Ho 0.85737 0.03676 0.25000 1.00000
  Ho3 Ho 0.35737 0.46324 0.75000 1.00000
  Ho4 Ho 0.14263 0.96324 0.75000 1.00000
  Ir1 Ir 0.04607 0.38103 0.25000 1.00000
  Ir2 Ir 0.45393 0.88103 0.25000 1.00000
  Ir3 Ir 0.95393 0.61897 0.75000 1.00000
  Ir4 Ir 0.54607 0.11897 0.75000 1.00000
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