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ScCo(H2Ir)2

Alexandria ALEX

Alex-ID: agm007483973 · Space group: P1 (#1)

Basic Information

Formula
ScCo(H2Ir)2
Alex-ID
agm007483973
Elements
4
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
73.42
ų
Cell a
4.2818
Å
Cell b
4.4260
Å
Cell c
5.1234
Å
α angle
90.68
°
β angle
115.45
°
γ angle
119.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScCo(H2Ir)2
Sc
1.00 · 12.5%
Co
1.00 · 12.5%
H
4.00 · 50.0%
Ir
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2162
eV/atom
Formation energy
-0.2345
eV/atom
Corrected total energy
-46.0126
eV
Raw total energy
-46.0126
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1363
eV
DOS at Fermi level
2.8378
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_497_spg71

Decomposition

ScH3Ir ScIr7 ScH6Ir Co

Computed at

2024-03-05 12:01:52.902636

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: agm007483973).

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 agm007483973
data_agm007483973
_cell_length_a     4.28182
_cell_length_b     4.42602
_cell_length_c     5.12339
_cell_angle_alpha  90.67691
_cell_angle_beta   115.44819
_cell_angle_gamma  119.23286
_cell_volume       73.41909
_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 0.45839 0.50132 0.54436 1.00000
  Co1 Co 0.86828 0.67466 0.16880 1.00000
  H1 H 0.16787 0.66302 0.82513 1.00000
  H2 H 0.43322 0.25934 0.91469 1.00000
  H3 H 0.54670 0.04804 0.56407 1.00000
  H4 H 0.92623 0.93041 0.44568 1.00000
  Ir1 Ir 0.56584 0.03159 0.21898 1.00000
  Ir2 Ir 0.03346 0.27868 0.93123 1.00000
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