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Ag2H7C

Alexandria ALEX

Alex-ID: agm006200282 · Space group: P1 (#1)

Basic Information

Formula
Ag2H7C
Alex-ID
agm006200282
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
156.67
ų
Cell a
8.3880
Å
Cell b
7.6787
Å
Cell c
10.8870
Å
α angle
148.90
°
β angle
46.91
°
γ angle
152.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2H7C
H
7.00 · 70.0%
C
1.00 · 10.0%
Ag
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1472
eV/atom
Formation energy
-0.0406
eV/atom
Corrected total energy
-38.0110
eV
Raw total energy
-38.0110
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.4088
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_926_spg1

Decomposition

Ag H4C H2

Computed at

2024-02-01 08:40:11

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: agm006200282).

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 agm006200282
data_agm006200282
_cell_length_a     8.38802
_cell_length_b     7.67866
_cell_length_c     10.88698
_cell_angle_alpha  148.90065
_cell_angle_beta   46.90534
_cell_angle_gamma  152.73439
_cell_volume       156.67093
_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
  H1 H 0.81187 0.30369 0.05332 1.00000
  H2 H 0.69660 0.72354 0.78014 1.00000
  H3 H 0.10060 0.34676 0.86047 1.00000
  H4 H 0.35859 0.54025 0.28970 1.00000
  H5 H 0.70384 0.58061 0.98347 1.00000
  H6 H 0.65424 0.87206 0.74535 1.00000
  H7 H 0.02911 0.52172 0.62641 1.00000
  C1 C 0.81572 0.06132 0.85969 1.00000
  Ag1 Ag 0.18706 0.02434 0.94902 1.00000
  Ag2 Ag 0.87476 0.08309 0.32058 1.00000
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