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In12HRu4

Alexandria ALEX

Alex-ID: agm073028640 · Space group: Cmmm (#65)

Basic Information

Formula
In12HRu4
Alex-ID
agm073028640
Elements
3
Sites
17
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
376.13
ų
Cell a
7.1261
Å
Cell b
7.1261
Å
Cell c
7.4069
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In12HRu4
In
12.00 · 70.6%
H
1.00 · 5.9%
Ru
4.00 · 23.5%

Energy & Stability

Energy above hull
0.0432
eV/atom
Formation energy
-0.0757
eV/atom
Corrected total energy
-74.8650
eV
Raw total energy
-74.8650
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9096
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_305_spg65

Decomposition

InH10 InH5Ru In3Ru

Computed at

2024-10-29 02:46:27

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: agm073028640).

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 agm073028640
data_agm073028640
_cell_length_a     7.12612
_cell_length_b     7.12612
_cell_length_c     7.40687
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.20361
_cell_volume       376.13000
_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
  In1 In 0.84691 0.15309 0.26528 1.00000
  In2 In 0.15309 0.84691 0.73472 1.00000
  In3 In 0.15309 0.84691 0.26528 1.00000
  In4 In 0.84691 0.15309 0.73472 1.00000
  In5 In 0.65765 0.65765 0.24071 1.00000
  In6 In 0.34235 0.34235 0.75929 1.00000
  In7 In 0.34235 0.34235 0.24071 1.00000
  In8 In 0.65765 0.65765 0.75929 1.00000
  In9 In 0.00000 0.50000 0.00000 1.00000
  In10 In 0.50000 0.00000 0.00000 1.00000
  In11 In 0.00000 0.50000 0.50000 1.00000
  In12 In 0.50000 0.00000 0.50000 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  Ru1 Ru 0.66331 0.33669 0.00000 1.00000
  Ru2 Ru 0.33669 0.66331 0.00000 1.00000
  Ru3 Ru 0.15608 0.15608 0.50000 1.00000
  Ru4 Ru 0.84392 0.84392 0.50000 1.00000
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