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ScH7(IrPt)2

Alexandria ALEX

Alex-ID: agm006425548 · Space group: Imm2 (#44)

Basic Information

Formula
ScH7(IrPt)2
Alex-ID
agm006425548
Elements
4
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
114.94
ų
Cell a
7.3022
Å
Cell b
7.3022
Å
Cell c
7.3022
Å
α angle
155.87
°
β angle
133.52
°
γ angle
53.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScH7(IrPt)2
Sc
1.00 · 8.3%
H
7.00 · 58.3%
Ir
2.00 · 16.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2084
eV/atom
Formation energy
-0.1555
eV/atom
Corrected total energy
-60.7735
eV
Raw total energy
-60.7735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0152
eV
DOS at Fermi level
1.8080
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_185_spg44

Decomposition

ScH6Ir H3Pt ScPt3 Ir

Computed at

2024-02-29 11:50:51.503559

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: agm006425548).

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 agm006425548
data_agm006425548
_cell_length_a     7.30221
_cell_length_b     7.30221
_cell_length_c     7.30221
_cell_angle_alpha  155.86858
_cell_angle_beta   133.52264
_cell_angle_gamma  53.04043
_cell_volume       114.93939
_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 0.71356 0.50000 0.21356 1.00000
  H1 H 0.38663 0.08676 0.29987 1.00000
  H2 H 0.66516 0.73357 0.93159 1.00000
  H3 H 0.01478 0.40126 0.61351 1.00000
  H4 H 0.21311 0.91324 0.29987 1.00000
  H5 H 0.19802 0.26643 0.93159 1.00000
  H6 H 0.21225 0.59874 0.61351 1.00000
  H7 H 0.99296 0.00000 0.99296 1.00000
  Ir1 Ir 0.14823 0.13559 0.01265 1.00000
  Ir2 Ir 0.87706 0.86441 0.01265 1.00000
  Pt1 Pt 0.70368 0.16473 0.53895 1.00000
  Pt2 Pt 0.37423 0.83527 0.53895 1.00000
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