H7Au6

Alexandria ALEX

Alex-ID: agm007347168 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

H7Au6

Alex-ID

agm007347168

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

322.75

Å³

Cell a

3.1336

Cell b

5.4428

Cell c

19.9126

α angle

78.10

β angle

87.53

γ angle

76.23

Composition

Element Composition (atomic fraction)

Composition Info

Formula

H7Au6

14.00 · 53.8%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.1957

eV/atom

Formation energy

0.1779

eV/atom

Corrected total energy

-80.0586

Raw total energy

-80.0586

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.1173

DOS at Fermi level

3.0155

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A6B7_444_spg2

Decomposition

H6Au Au

Computed at

2025-04-29 18:26:33

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: agm007347168).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm007347168
data_agm007347168
_cell_length_a     3.13355
_cell_length_b     5.44280
_cell_length_c     19.91256
_cell_angle_alpha  78.09994
_cell_angle_beta   87.53323
_cell_angle_gamma  76.22647
_cell_volume       322.75342
_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 0.88589 0.00810 0.25110 1.00000
  H2 H 0.11483 0.99079 0.74892 1.00000
  H3 H 0.87859 0.69468 0.01934 1.00000
  H4 H 0.12112 0.30435 0.98065 1.00000
  H5 H 0.30759 0.18174 0.56685 1.00000
  H6 H 0.69334 0.81696 0.43315 1.00000
  H7 H 0.91004 0.69482 0.19073 1.00000
  H8 H 0.09019 0.30412 0.80926 1.00000
  H9 H 0.03687 0.42598 0.69887 1.00000
  H10 H 0.96410 0.57285 0.30114 1.00000
  H11 H 0.89124 0.29883 0.07596 1.00000
  H12 H 0.10888 0.70014 0.92403 1.00000
  H13 H 0.67436 0.66399 0.53364 1.00000
  H14 H 0.32695 0.33473 0.46635 1.00000
  Au1 Au 0.99993 0.99949 0.99998 1.00000
  Au2 Au 0.11108 0.42314 0.89159 1.00000
  Au3 Au 0.88902 0.57580 0.10842 1.00000
  Au4 Au 0.79300 0.92339 0.34695 1.00000
  Au5 Au 0.20793 0.07531 0.65303 1.00000
  Au6 Au 0.50051 0.99941 0.50001 1.00000
  Au7 Au 0.17232 0.38391 0.38061 1.00000
  Au8 Au 0.82870 0.61481 0.61939 1.00000
  Au9 Au 0.10765 0.96597 0.85094 1.00000
  Au10 Au 0.89258 0.03300 0.14906 1.00000
  Au11 Au 0.94095 0.34269 0.24695 1.00000
  Au12 Au 0.05975 0.65618 0.75306 1.00000

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