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SmHIr4

Alexandria ALEX

Alex-ID: agm007354446 · Space group: C2/c (#15)

Basic Information

Formula
SmHIr4
Alex-ID
agm007354446
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
186.98
ų
Cell a
6.3081
Å
Cell b
6.3081
Å
Cell c
5.0096
Å
α angle
78.08
°
β angle
78.08
°
γ angle
98.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmHIr4
Sm
2.00 · 16.7%
H
2.00 · 16.7%
Ir
8.00 · 66.7%

Energy & Stability

Energy above hull
0.4260
eV/atom
Formation energy
-0.0126
eV/atom
Corrected total energy
-86.9656
eV
Raw total energy
-86.9656
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
10.7538
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_167_spg15

Decomposition

SmH6Ir Ir SmIr2

Computed at

2024-06-24 12:08:31.640022

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: agm007354446).

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 agm007354446
data_agm007354446
_cell_length_a     6.30811
_cell_length_b     6.30811
_cell_length_c     5.00957
_cell_angle_alpha  78.07881
_cell_angle_beta   78.07881
_cell_angle_gamma  98.55672
_cell_volume       186.98099
_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 0.37902 0.62098 0.75000 1.00000
  Sm2 Sm 0.62098 0.37902 0.25000 1.00000
  H1 H 0.98871 0.01129 0.25000 1.00000
  H2 H 0.01129 0.98871 0.75000 1.00000
  Ir1 Ir 0.91461 0.61421 0.65931 1.00000
  Ir2 Ir 0.23374 0.99873 0.39437 1.00000
  Ir3 Ir 0.38579 0.08539 0.84069 1.00000
  Ir4 Ir 0.00127 0.76626 0.10563 1.00000
  Ir5 Ir 0.99873 0.23374 0.89437 1.00000
  Ir6 Ir 0.61421 0.91461 0.15931 1.00000
  Ir7 Ir 0.76626 0.00127 0.60563 1.00000
  Ir8 Ir 0.08539 0.38579 0.34069 1.00000
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