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SrNd(H3Ir)2

Alexandria ALEX

Alex-ID: agm007709454 · Space group: C2/c (#15)

Basic Information

Formula
SrNd(H3Ir)2
Alex-ID
agm007709454
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
228.80
ų
Cell a
6.4351
Å
Cell b
6.4351
Å
Cell c
5.7900
Å
α angle
83.16
°
β angle
83.16
°
γ angle
103.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrNd(H3Ir)2
Sr
2.00 · 10.0%
Nd
2.00 · 10.0%
H
12.00 · 60.0%
Ir
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1780
eV/atom
Formation energy
-0.4864
eV/atom
Corrected total energy
-96.9732
eV
Raw total energy
-96.9732
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5901
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_120_spg15

Decomposition

NdH3Ir Sr3(H6Ir)2 NdIr2

Computed at

2024-07-09 20:10:34.283454

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: agm007709454).

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 agm007709454
data_agm007709454
_cell_length_a     6.43515
_cell_length_b     6.43515
_cell_length_c     5.79003
_cell_angle_alpha  83.15607
_cell_angle_beta   83.15607
_cell_angle_gamma  103.48837
_cell_volume       228.79925
_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
  Sr1 Sr 0.39999 0.60001 0.75000 1.00000
  Sr2 Sr 0.60001 0.39999 0.25000 1.00000
  Nd1 Nd 0.85252 0.14748 0.75000 1.00000
  Nd2 Nd 0.14748 0.85252 0.25000 1.00000
  H1 H 0.42700 0.94949 0.88970 1.00000
  H2 H 0.05051 0.57300 0.61030 1.00000
  H3 H 0.57300 0.05051 0.11030 1.00000
  H4 H 0.94949 0.42700 0.38970 1.00000
  H5 H 0.18793 0.19144 0.95041 1.00000
  H6 H 0.80856 0.81207 0.54959 1.00000
  H7 H 0.81207 0.80856 0.04959 1.00000
  H8 H 0.19144 0.18793 0.45041 1.00000
  H9 H 0.52827 0.27434 0.66540 1.00000
  H10 H 0.72566 0.47173 0.83460 1.00000
  H11 H 0.47173 0.72566 0.33460 1.00000
  H12 H 0.27434 0.52827 0.16540 1.00000
  Ir1 Ir 0.06777 0.30906 0.19322 1.00000
  Ir2 Ir 0.69094 0.93223 0.30678 1.00000
  Ir3 Ir 0.93223 0.69094 0.80678 1.00000
  Ir4 Ir 0.30906 0.06777 0.69322 1.00000
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