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SrAgH4

Alexandria ALEX

Alex-ID: agm079131576 · Space group: Imma (#74)

Basic Information

Formula
SrAgH4
Alex-ID
agm079131576
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
142.32
ų
Cell a
6.9847
Å
Cell b
6.9847
Å
Cell c
4.7239
Å
α angle
70.26
°
β angle
109.74
°
γ angle
58.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrAgH4
Sr
2.00 · 16.7%
Ag
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1887
eV/atom
Formation energy
-0.1362
eV/atom
Corrected total energy
-36.6336
eV
Raw total energy
-36.6336
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0922
eV
DOS at Fermi level
1.7203
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_146_spg141

Decomposition

SrH10 Ag SrH2

Computed at

2025-06-11 18:25:30

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: agm079131576).

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 agm079131576
data_agm079131576
_cell_length_a     6.98466
_cell_length_b     6.98466
_cell_length_c     4.72394
_cell_angle_alpha  70.26478
_cell_angle_beta   109.73522
_cell_angle_gamma  58.58391
_cell_volume       142.32312
_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 0.63167 0.63167 0.25000 1.00000
  Sr2 Sr 0.36833 0.36833 0.75000 1.00000
  Ag1 Ag 0.91328 0.91328 0.75000 1.00000
  Ag2 Ag 0.08672 0.08672 0.25000 1.00000
  H1 H 0.82338 0.82055 0.05596 1.00000
  H2 H 0.17662 0.17945 0.94404 1.00000
  H3 H 0.82055 0.82338 0.44404 1.00000
  H4 H 0.17945 0.17662 0.55596 1.00000
  H5 H 0.72028 0.41264 0.90366 1.00000
  H6 H 0.27972 0.58736 0.09634 1.00000
  H7 H 0.41264 0.72028 0.59634 1.00000
  H8 H 0.58736 0.27972 0.40366 1.00000
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