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Sc(H3Ir2)2

Alexandria ALEX

Alex-ID: agm007336986 · Space group: P1 (#1)

Basic Information

Formula
Sc(H3Ir2)2
Alex-ID
agm007336986
Elements
3
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
104.43
ų
Cell a
5.2615
Å
Cell b
5.3042
Å
Cell c
4.8108
Å
α angle
97.88
°
β angle
109.20
°
γ angle
118.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc(H3Ir2)2
Sc
1.00 · 9.1%
H
6.00 · 54.5%
Ir
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2424
eV/atom
Formation energy
-0.1258
eV/atom
Corrected total energy
-62.5972
eV
Raw total energy
-62.5972
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4436
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_78_spg8

Decomposition

ScH6Ir Ir

Computed at

2024-03-05 19:35:31.877133

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: agm007336986).

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 agm007336986
data_agm007336986
_cell_length_a     5.26147
_cell_length_b     5.30419
_cell_length_c     4.81083
_cell_angle_alpha  97.88173
_cell_angle_beta   109.20210
_cell_angle_gamma  118.33383
_cell_volume       104.42585
_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
  Sc1 Sc 0.88825 0.97281 0.13367 1.00000
  H1 H 0.53675 0.21608 0.91541 1.00000
  H2 H 0.93167 0.02011 0.67568 1.00000
  H3 H 0.36167 0.98017 0.15581 1.00000
  H4 H 0.51912 0.52609 0.16779 1.00000
  H5 H 0.69705 0.56724 0.69787 1.00000
  H6 H 0.98517 0.65131 0.33536 1.00000
  Ir1 Ir 0.34040 0.39607 0.72727 1.00000
  Ir2 Ir 0.28462 0.63157 0.25474 1.00000
  Ir3 Ir 0.20162 0.81397 0.75052 1.00000
  Ir4 Ir 0.75373 0.22448 0.68588 1.00000
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