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SmH7Ir5

Alexandria ALEX

Alex-ID: agm006552014 · Space group: P1 (#1)

Basic Information

Formula
SmH7Ir5
Alex-ID
agm006552014
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
136.53
ų
Cell a
4.8801
Å
Cell b
5.6666
Å
Cell c
5.4549
Å
α angle
83.39
°
β angle
77.86
°
γ angle
67.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmH7Ir5
Sm
1.00 · 7.7%
H
7.00 · 53.8%
Ir
5.00 · 38.5%

Energy & Stability

Energy above hull
0.3034
eV/atom
Formation energy
-0.0568
eV/atom
Corrected total energy
-72.4456
eV
Raw total energy
-72.4456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1553
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_177_spg1

Decomposition

SmH6Ir Ir H2

Computed at

2024-02-29 12:20:39.575927

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: agm006552014).

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 agm006552014
data_agm006552014
_cell_length_a     4.88010
_cell_length_b     5.66659
_cell_length_c     5.45487
_cell_angle_alpha  83.39397
_cell_angle_beta   77.86330
_cell_angle_gamma  67.89974
_cell_volume       136.53152
_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 0.18548 0.88612 0.07964 1.00000
  H1 H 0.80430 0.52446 0.04392 1.00000
  H2 H 0.21732 0.35888 0.99073 1.00000
  H3 H 0.62626 0.01134 0.18608 1.00000
  H4 H 0.62294 0.90800 0.74182 1.00000
  H5 H 0.56002 0.54400 0.80384 1.00000
  H6 H 0.06563 0.73915 0.68772 1.00000
  H7 H 0.64293 0.69272 0.42376 1.00000
  Ir1 Ir 0.41145 0.49195 0.54575 1.00000
  Ir2 Ir 0.87610 0.06957 0.65250 1.00000
  Ir3 Ir 0.99894 0.41106 0.29055 1.00000
  Ir4 Ir 0.41948 0.02428 0.48974 1.00000
  Ir5 Ir 0.56915 0.33846 0.06395 1.00000
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