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ScCr(H4Os)2

Alexandria ALEX

Alex-ID: agm007165016 · Space group: Cm (#8)

Basic Information

Formula
ScCr(H4Os)2
Alex-ID
agm007165016
Elements
4
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
100.73
ų
Cell a
4.5575
Å
Cell b
4.5504
Å
Cell c
5.6067
Å
α angle
89.98
°
β angle
89.02
°
γ angle
60.05
°

Composition

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

Energy & Stability

Energy above hull
0.0797
eV/atom
Formation energy
-0.1727
eV/atom
Corrected total energy
-66.4048
eV
Raw total energy
-66.4048
eV

Electronic Structure

Indirect band gap
0.0098
eV
Direct band gap
0.3659
eV
DOS at Fermi level
0.7835
Total magnetisation
3.0001
μB

Additional Information

Prototype ID

ABC2D8_1601_spg2

Decomposition

ScH5Os CrH Os H2

Computed at

2025-05-29 09:23:15

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: agm007165016).

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 agm007165016
data_agm007165016
_cell_length_a     4.55749
_cell_length_b     4.55038
_cell_length_c     5.60668
_cell_angle_alpha  89.98044
_cell_angle_beta   89.01786
_cell_angle_gamma  60.05204
_cell_volume       100.72888
_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 0.62517 0.66661 0.36455 1.00000
  Cr1 Cr 0.95652 0.00082 0.95962 1.00000
  H1 H 0.75979 0.87423 0.68170 1.00000
  H2 H 0.08772 0.43616 0.86806 1.00000
  H3 H 0.21012 0.37337 0.43698 1.00000
  H4 H 0.76024 0.32419 0.68186 1.00000
  H5 H 0.11289 0.73551 0.24436 1.00000
  H6 H 0.28064 0.83895 0.70066 1.00000
  H7 H 0.65982 0.14954 0.30151 1.00000
  H8 H 0.11286 0.10946 0.24365 1.00000
  Os1 Os 0.63363 0.66235 0.86557 1.00000
  Os2 Os 0.30061 0.32881 0.15148 1.00000
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