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Ga3Ag2H9

Alexandria ALEX

Alex-ID: agm006193012 · Space group: P1 (#1)

Basic Information

Formula
Ga3Ag2H9
Alex-ID
agm006193012
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
189.35
ų
Cell a
7.6173
Å
Cell b
7.1129
Å
Cell c
10.6951
Å
α angle
59.49
°
β angle
26.89
°
γ angle
76.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga3Ag2H9
Ag
2.00 · 14.3%
Ga
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.1348
eV/atom
Formation energy
0.1080
eV/atom
Corrected total energy
-42.4366
eV
Raw total energy
-42.4366
eV

Electronic Structure

Indirect band gap
1.5757
eV
Direct band gap
1.9825
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_1269_spg1

Decomposition

GaH9 Ga4Ag3 GaAg3

Computed at

2024-02-02 00:24:45

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: agm006193012).

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 agm006193012
data_agm006193012
_cell_length_a     7.61730
_cell_length_b     7.11291
_cell_length_c     10.69507
_cell_angle_alpha  59.48972
_cell_angle_beta   26.88983
_cell_angle_gamma  76.08230
_cell_volume       189.34648
_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 0.13118 0.32048 0.97617 1.00000
  Ag2 Ag 0.69195 0.61288 0.15944 1.00000
  Ga1 Ga 0.06835 0.99217 0.62564 1.00000
  Ga2 Ga 0.04916 0.80285 0.12389 1.00000
  Ga3 Ga 0.67366 0.36148 0.85265 1.00000
  H1 H 0.67247 0.48693 0.48181 1.00000
  H2 H 0.86111 0.95497 0.27139 1.00000
  H3 H 0.76344 0.17474 0.77135 1.00000
  H4 H 0.06986 0.88782 0.93395 1.00000
  H5 H 0.53358 0.86102 0.84158 1.00000
  H6 H 0.39457 0.17796 0.21305 1.00000
  H7 H 0.14586 0.62651 0.51110 1.00000
  H8 H 0.59865 0.30236 0.27235 1.00000
  H9 H 0.34616 0.43784 0.96563 1.00000
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