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SrH4OsPd2

Alexandria ALEX

Alex-ID: agm007107673 · Space group: C2 (#5)

Basic Information

Formula
SrH4OsPd2
Alex-ID
agm007107673
Elements
4
Sites
8
Space group
C2 (#5)
Crystal system
monoclinic
Volume
99.19
ų
Cell a
4.6576
Å
Cell b
4.6576
Å
Cell c
5.8404
Å
α angle
67.97
°
β angle
67.97
°
γ angle
60.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrH4OsPd2
Sr
1.00 · 12.5%
H
4.00 · 50.0%
Os
1.00 · 12.5%
Pd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1866
eV/atom
Formation energy
-0.2365
eV/atom
Corrected total energy
-38.1557
eV
Raw total energy
-38.1557
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0573
eV
DOS at Fermi level
1.1309
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_733_spg42

Decomposition

Sr2H3Pd17 HPd Sr2H6Os Os

Computed at

2024-03-26 03:49:30.794290

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: agm007107673).

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 agm007107673
data_agm007107673
_cell_length_a     4.65758
_cell_length_b     4.65758
_cell_length_c     5.84038
_cell_angle_alpha  67.97038
_cell_angle_beta   67.97038
_cell_angle_gamma  60.33569
_cell_volume       99.19031
_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 0.77563 0.22437 0.00000 1.00000
  H1 H 0.22742 0.10020 0.24329 1.00000
  H2 H 0.25253 0.67066 0.23707 1.00000
  H3 H 0.89980 0.77258 0.75671 1.00000
  H4 H 0.32934 0.74747 0.76293 1.00000
  Os1 Os 0.22751 0.77249 0.50000 1.00000
  Pd1 Pd 0.91022 0.46530 0.42127 1.00000
  Pd2 Pd 0.53470 0.08978 0.57873 1.00000
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