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AgH7C2

Alexandria ALEX

Alex-ID: agm006200280 · Space group: R3m (#160)

Basic Information

Formula
AgH7C2
Alex-ID
agm006200280
Elements
3
Sites
10
Space group
R3m (#160)
Crystal system
trigonal
Volume
123.15
ų
Cell a
7.0824
Å
Cell b
7.0802
Å
Cell c
4.9763
Å
α angle
135.43
°
β angle
44.70
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgH7C2
H
7.00 · 70.0%
C
2.00 · 20.0%
Ag
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2370
eV/atom
Formation energy
-0.0918
eV/atom
Corrected total energy
-44.8948
eV
Raw total energy
-44.8948
eV

Electronic Structure

Indirect band gap
2.9446
eV
Direct band gap
2.9957
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_524_spg12

Decomposition

Ag H4C C

Computed at

2023-10-25 09:53:58

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: agm006200280).

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 agm006200280
data_agm006200280
_cell_length_a     7.08244
_cell_length_b     7.08024
_cell_length_c     4.97629
_cell_angle_alpha  135.43492
_cell_angle_beta   44.69828
_cell_angle_gamma  119.98341
_cell_volume       123.15343
_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 0.16768 0.90778 0.16019 1.00000
  H2 H 0.78713 0.79901 0.81044 1.00000
  H3 H 0.52787 0.54154 0.81340 1.00000
  H4 H 0.16704 0.16216 0.16218 1.00000
  H5 H 0.53705 0.79411 0.31030 1.00000
  H6 H 0.42099 0.16173 0.16109 1.00000
  H7 H 0.78803 0.53957 0.80794 1.00000
  C1 C 0.20910 0.12022 0.29009 1.00000
  C2 C 0.66419 0.66419 0.92255 1.00000
  Ag1 Ag 0.96331 0.36708 0.02998 1.00000
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