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ScAl(H4Os)2

Alexandria ALEX

Alex-ID: agm007448142 · Space group: P1 (#1)

Basic Information

Formula
ScAl(H4Os)2
Alex-ID
agm007448142
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
100.18
ų
Cell a
4.5370
Å
Cell b
4.3586
Å
Cell c
5.7971
Å
α angle
89.29
°
β angle
89.51
°
γ angle
119.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScAl(H4Os)2
Sc
1.00 · 8.3%
Al
1.00 · 8.3%
H
8.00 · 66.7%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3341
eV/atom
Corrected total energy
-62.4640
eV
Raw total energy
-62.4640
eV

Electronic Structure

Indirect band gap
1.1604
eV
Direct band gap
1.9105
eV
DOS at Fermi level
-0.0010
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_922_spg12

Decomposition

ScAl(H4Os)2

Computed at

2025-05-28 03:34:35

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: agm007448142).

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 agm007448142
data_agm007448142
_cell_length_a     4.53700
_cell_length_b     4.35863
_cell_length_c     5.79713
_cell_angle_alpha  89.28613
_cell_angle_beta   89.50620
_cell_angle_gamma  119.06443
_cell_volume       100.18092
_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 0.35218 0.73837 0.37951 1.00000
  Al1 Al 0.97842 0.03804 0.95711 1.00000
  H1 H 0.86847 0.74002 0.36086 1.00000
  H2 H 0.60158 0.21664 0.89309 1.00000
  H3 H 0.15364 0.39077 0.70682 1.00000
  H4 H 0.35895 0.46629 0.08554 1.00000
  H5 H 0.66595 0.85590 0.68280 1.00000
  H6 H 0.39976 0.24428 0.37855 1.00000
  H7 H 0.18304 0.91624 0.68315 1.00000
  H8 H 0.88991 0.23239 0.32854 1.00000
  Os1 Os 0.34434 0.74807 0.87213 1.00000
  Os2 Os 0.70376 0.41299 0.17189 1.00000
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