Navigation

HEAS Data Platform · Materials Science Database

H7Au2C

Alexandria ALEX

Alex-ID: agm006201252 · Space group: P1 (#1)

Basic Information

Formula
H7Au2C
Alex-ID
agm006201252
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
148.86
ų
Cell a
9.5483
Å
Cell b
8.0433
Å
Cell c
10.0198
Å
α angle
157.25
°
β angle
30.91
°
γ angle
146.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H7Au2C
H
7.00 · 70.0%
C
1.00 · 10.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1194
eV/atom
Formation energy
-0.0784
eV/atom
Corrected total energy
-39.2404
eV
Raw total energy
-39.2404
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.1359
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1386_spg1

Decomposition

H6Au Au H4C

Computed at

2023-10-29 22:30:40

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: agm006201252).

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 agm006201252
data_agm006201252
_cell_length_a     9.54829
_cell_length_b     8.04328
_cell_length_c     10.01982
_cell_angle_alpha  157.24846
_cell_angle_beta   30.91094
_cell_angle_gamma  146.77027
_cell_volume       148.85654
_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 0.85956 0.64438 0.36927 1.00000
  H2 H 0.82759 0.06267 0.98417 1.00000
  H3 H 0.05621 0.36184 0.89391 1.00000
  H4 H 0.31965 0.41511 0.17358 1.00000
  H5 H 0.64167 0.07709 0.51311 1.00000
  H6 H 0.68439 0.26991 0.11032 1.00000
  H7 H 0.01238 0.44742 0.65333 1.00000
  C1 C 0.85706 0.33516 0.08960 1.00000
  Au1 Au 0.28447 0.87014 0.69140 1.00000
  Au2 Au 0.68940 0.57369 0.98948 1.00000
Get direct link