CoH7Au5

Alexandria ALEX

Alex-ID: agm007347126 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

CoH7Au5

Alex-ID

agm007347126

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

290.50

Å³

Cell a

2.8659

Cell b

7.2451

Cell c

14.4601

α angle

98.56

β angle

90.29

γ angle

101.74

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CoH7Au5

2.00 · 7.7%

14.00 · 53.8%

10.00 · 38.5%

Energy & Stability

Energy above hull

0.1787

eV/atom

Formation energy

0.1570

eV/atom

Corrected total energy

-88.2956

Raw total energy

-88.2956

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0091

DOS at Fermi level

4.4533

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB5C7_360_spg1

Decomposition

H6Au CoH Au

Computed at

2024-07-09 23:38:23.014792

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: agm007347126).

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 agm007347126
data_agm007347126
_cell_length_a     2.86590
_cell_length_b     7.24515
_cell_length_c     14.46007
_cell_angle_alpha  98.56159
_cell_angle_beta   90.28695
_cell_angle_gamma  101.73627
_cell_volume       290.50141
_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
  Co1 Co 0.54637 0.48081 0.73540 1.00000
  Co2 Co 0.60469 0.64236 0.26151 1.00000
  H1 H 0.11697 0.61727 0.71231 1.00000
  H2 H 0.04061 0.51776 0.25858 1.00000
  H3 H 0.19684 0.04573 0.88326 1.00000
  H4 H 0.96462 0.05703 0.12791 1.00000
  H5 H 0.60680 0.63556 0.37393 1.00000
  H6 H 0.75514 0.94139 0.59499 1.00000
  H7 H 0.52285 0.44969 0.84236 1.00000
  H8 H 0.62274 0.68616 0.15592 1.00000
  H9 H 0.16895 0.77175 0.24377 1.00000
  H10 H 0.99343 0.37188 0.76646 1.00000
  H11 H 0.89091 0.82812 0.02283 1.00000
  H12 H 0.27950 0.30048 0.97845 1.00000
  H13 H 0.41033 0.16684 0.43272 1.00000
  H14 H 0.49161 0.37813 0.62623 1.00000
  Au1 Au 0.08371 0.06621 0.00480 1.00000
  Au2 Au 0.44011 0.47405 0.07735 1.00000
  Au3 Au 0.70838 0.65793 0.92243 1.00000
  Au4 Au 0.85520 0.13286 0.69095 1.00000
  Au5 Au 0.28424 0.97813 0.33501 1.00000
  Au6 Au 0.69654 0.80743 0.48566 1.00000
  Au7 Au 0.05797 0.51168 0.57031 1.00000
  Au8 Au 0.50293 0.38593 0.39594 1.00000
  Au9 Au 0.94572 0.25055 0.21469 1.00000
  Au10 Au 0.20542 0.85909 0.78625 1.00000

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