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SmZn(H4Ir)2

Alexandria ALEX

Alex-ID: agm004875886 · Space group: C2/m (#12)

Basic Information

Formula
SmZn(H4Ir)2
Alex-ID
agm004875886
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
102.81
ų
Cell a
4.3129
Å
Cell b
4.6285
Å
Cell c
6.4543
Å
α angle
66.53
°
β angle
70.48
°
γ angle
62.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmZn(H4Ir)2
Sm
1.00 · 8.3%
Zn
1.00 · 8.3%
H
8.00 · 66.7%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1652
eV/atom
Formation energy
-0.2718
eV/atom
Corrected total energy
-52.9027
eV
Raw total energy
-52.9027
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1567
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_697_spg12

Decomposition

ZnIr Zn2H5Ir SmH6Ir Ir

Computed at

2023-01-01 22:27:44.811080

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: agm004875886).

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 agm004875886
data_agm004875886
_cell_length_a     4.31289
_cell_length_b     4.62847
_cell_length_c     6.45433
_cell_angle_alpha  66.53267
_cell_angle_beta   70.48167
_cell_angle_gamma  62.23095
_cell_volume       102.80692
_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 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.92006 0.48588 0.67401 1.00000
  H2 H 0.71447 0.44865 0.12242 1.00000
  H3 H 0.07994 0.51412 0.32599 1.00000
  H4 H 0.28554 0.55135 0.87758 1.00000
  H5 H 0.58594 0.03053 0.31576 1.00000
  H6 H 0.41406 0.96947 0.68424 1.00000
  H7 H 0.06777 0.03053 0.31576 1.00000
  H8 H 0.93223 0.96947 0.68424 1.00000
  Ir1 Ir 0.29179 0.27417 0.14225 1.00000
  Ir2 Ir 0.70821 0.72583 0.85775 1.00000
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