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SrCuH6Os

Alexandria ALEX

Alex-ID: agm006987879 · Space group: Pm (#6)

Basic Information

Formula
SrCuH6Os
Alex-ID
agm006987879
Elements
4
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
91.60
ų
Cell a
4.7919
Å
Cell b
4.7300
Å
Cell c
4.9042
Å
α angle
89.85
°
β angle
90.23
°
γ angle
124.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCuH6Os
Sr
1.00 · 11.1%
Cu
1.00 · 11.1%
H
6.00 · 66.7%
Os
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1578
eV/atom
Formation energy
-0.2420
eV/atom
Corrected total energy
-38.6954
eV
Raw total energy
-38.6954
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.2728
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_101_spg1

Decomposition

SrH8Os Sr2H6Os Os Cu

Computed at

2024-05-14 00:50:31.024741

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: agm006987879).

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 agm006987879
data_agm006987879
_cell_length_a     4.79188
_cell_length_b     4.73001
_cell_length_c     4.90416
_cell_angle_alpha  89.85288
_cell_angle_beta   90.22977
_cell_angle_gamma  124.50752
_cell_volume       91.59742
_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
  Sr1 Sr 0.01520 0.99214 0.99990 1.00000
  Cu1 Cu 0.34941 0.67158 0.50041 1.00000
  H1 H 0.29381 0.01180 0.49910 1.00000
  H2 H 0.94138 0.44366 0.77137 1.00000
  H3 H 0.50664 0.49308 0.74015 1.00000
  H4 H 0.75674 0.06879 0.50187 1.00000
  H5 H 0.50661 0.49628 0.26050 1.00000
  H6 H 0.93447 0.43763 0.22672 1.00000
  Os1 Os 0.69572 0.38483 0.49989 1.00000
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