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ScH6Ir5

Alexandria ALEX

Alex-ID: agm006573386 · Space group: P-1 (#2)

Basic Information

Formula
ScH6Ir5
Alex-ID
agm006573386
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
111.68
ų
Cell a
5.0563
Å
Cell b
5.3238
Å
Cell c
5.0141
Å
α angle
75.43
°
β angle
59.04
°
γ angle
78.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScH6Ir5
Sc
1.00 · 8.3%
H
6.00 · 50.0%
Ir
5.00 · 41.7%

Energy & Stability

Energy above hull
0.3091
eV/atom
Formation energy
-0.0284
eV/atom
Corrected total energy
-70.4156
eV
Raw total energy
-70.4156
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0499
eV
DOS at Fermi level
6.9990
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_290_spg2

Decomposition

ScH6Ir Ir

Computed at

2024-02-28 19:49:04.165649

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: agm006573386).

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 agm006573386
data_agm006573386
_cell_length_a     5.05627
_cell_length_b     5.32377
_cell_length_c     5.01411
_cell_angle_alpha  75.43082
_cell_angle_beta   59.03540
_cell_angle_gamma  78.84354
_cell_volume       111.68058
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.37719 0.80767 0.61261 1.00000
  H2 H 0.98202 0.39612 0.18521 1.00000
  H3 H 0.92532 0.15810 0.60666 1.00000
  H4 H 0.07468 0.84190 0.39334 1.00000
  H5 H 0.01798 0.60388 0.81479 1.00000
  H6 H 0.62281 0.19233 0.38739 1.00000
  Ir1 Ir 0.63542 0.53315 0.16775 1.00000
  Ir2 Ir 0.37002 0.05484 0.29292 1.00000
  Ir3 Ir 0.00000 0.50000 0.50000 1.00000
  Ir4 Ir 0.62998 0.94516 0.70708 1.00000
  Ir5 Ir 0.36458 0.46685 0.83225 1.00000
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