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AgH3

Alexandria ALEX

Alex-ID: agm098290372 · Space group: P2_1 (#4)

Basic Information

Formula
AgH3
Alex-ID
agm098290372
Elements
2
Sites
16
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
184.90
ų
Cell a
3.1084
Å
Cell b
5.0623
Å
Cell c
11.7501
Å
α angle
90.00
°
β angle
89.98
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgH3
Ag
4.00 · 25.0%
H
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0484
eV/atom
Formation energy
0.0484
eV/atom
Corrected total energy
-49.5078
eV
Raw total energy
-49.5078
eV

Electronic Structure

Indirect band gap
0.6742
eV
Direct band gap
2.7127
eV
DOS at Fermi level
-0.0273
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_6081_spg4

Decomposition

H2 Ag

Computed at

2025-04-29 08:38:04

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: agm098290372).

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 agm098290372
data_agm098290372
_cell_length_a     3.10842
_cell_length_b     5.06234
_cell_length_c     11.75007
_cell_angle_alpha  89.99771
_cell_angle_beta   89.97814
_cell_angle_gamma  90.02233
_cell_volume       184.89741
_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
  Ag1 Ag 0.78584 0.48979 0.98899 1.00000
  Ag2 Ag 0.71408 0.51016 0.50922 1.00000
  Ag3 Ag 0.28596 0.98984 0.00934 1.00000
  Ag4 Ag 0.21421 0.01025 0.48901 1.00000
  H1 H 0.28554 0.90663 0.73118 1.00000
  H2 H 0.18531 0.02409 0.21909 1.00000
  H3 H 0.74809 0.52323 0.28719 1.00000
  H4 H 0.70794 0.39736 0.76608 1.00000
  H5 H 0.28598 0.31903 0.94123 1.00000
  H6 H 0.21404 0.68118 0.55707 1.00000
  H7 H 0.78577 0.81879 0.05712 1.00000
  H8 H 0.71429 0.18090 0.44125 1.00000
  H9 H 0.81489 0.47564 0.71893 1.00000
  H10 H 0.71474 0.59325 0.23106 1.00000
  H11 H 0.29225 0.10290 0.26605 1.00000
  H12 H 0.25108 0.97696 0.78720 1.00000
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