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ScAl(H4Ru)2

Alexandria ALEX

Alex-ID: agm007287829 · Space group: P1 (#1)

Basic Information

Formula
ScAl(H4Ru)2
Alex-ID
agm007287829
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
92.62
ų
Cell a
4.3390
Å
Cell b
4.3550
Å
Cell c
6.0785
Å
α angle
73.97
°
β angle
67.08
°
γ angle
61.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScAl(H4Ru)2
Sc
1.00 · 8.3%
Al
1.00 · 8.3%
H
8.00 · 66.7%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0372
eV/atom
Formation energy
-0.3367
eV/atom
Corrected total energy
-58.5865
eV
Raw total energy
-58.5865
eV

Electronic Structure

Indirect band gap
0.7239
eV
Direct band gap
1.0938
eV
DOS at Fermi level
-0.0637
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_413_spg12

Decomposition

AlH3Ru ScH5Ru

Computed at

2025-05-27 21:44:54

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: agm007287829).

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 agm007287829
data_agm007287829
_cell_length_a     4.33895
_cell_length_b     4.35499
_cell_length_c     6.07849
_cell_angle_alpha  73.96671
_cell_angle_beta   67.08307
_cell_angle_gamma  61.78900
_cell_volume       92.62452
_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 0.58685 0.31148 0.56643 1.00000
  Al1 Al 0.00649 0.91536 0.02974 1.00000
  H1 H 0.52203 0.02913 0.34222 1.00000
  H2 H 0.01281 0.53673 0.32841 1.00000
  H3 H 0.54455 0.48768 0.12016 1.00000
  H4 H 0.45342 0.03070 0.89086 1.00000
  H5 H 0.05344 0.24991 0.69747 1.00000
  H6 H 0.57470 0.77551 0.62642 1.00000
  H7 H 0.08060 0.78832 0.63282 1.00000
  H8 H 0.06550 0.00975 0.29730 1.00000
  Ru1 Ru 0.79820 0.61408 0.83263 1.00000
  Ru2 Ru 0.30145 0.25132 0.13553 1.00000
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