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Sr2AgHRu

Alexandria ALEX

Alex-ID: agm007184604 · Space group: P2_1/m (#11)

Basic Information

Formula
Sr2AgHRu
Alex-ID
agm007184604
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
240.18
ų
Cell a
4.3045
Å
Cell b
6.5078
Å
Cell c
9.0740
Å
α angle
70.89
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2AgHRu
Sr
4.00 · 40.0%
Ag
2.00 · 20.0%
H
2.00 · 20.0%
Ru
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2685
eV/atom
Formation energy
-0.0674
eV/atom
Corrected total energy
-38.1658
eV
Raw total energy
-38.1658
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0360
eV
DOS at Fermi level
3.9595
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_69_spg11

Decomposition

Sr3Ag2 Sr7Ag3 Sr2H6Ru Ru

Computed at

2024-07-10 02:18:23.118785

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: agm007184604).

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 agm007184604
data_agm007184604
_cell_length_a     4.30452
_cell_length_b     6.50775
_cell_length_c     9.07398
_cell_angle_alpha  70.89257
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       240.18289
_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 0.25000 0.77441 0.90323 1.00000
  Sr2 Sr 0.25000 0.75824 0.45546 1.00000
  Sr3 Sr 0.75000 0.22559 0.09677 1.00000
  Sr4 Sr 0.75000 0.24176 0.54454 1.00000
  Ag1 Ag 0.75000 0.67296 0.20108 1.00000
  Ag2 Ag 0.25000 0.32704 0.79892 1.00000
  H1 H 0.75000 0.84365 0.60269 1.00000
  H2 H 0.25000 0.15635 0.39731 1.00000
  Ru1 Ru 0.75000 0.58644 0.72583 1.00000
  Ru2 Ru 0.25000 0.41356 0.27417 1.00000
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