Navigation

HEAS Data Platform · Materials Science Database

Ac5CoHAu2

Alexandria ALEX

Alex-ID: agm005158356 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Ac5CoHAu2
Alex-ID
agm005158356
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
542.93
ų
Cell a
4.1828
Å
Cell b
9.6590
Å
Cell c
13.7648
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5CoHAu2
Ac
10.00 · 55.6%
Co
2.00 · 11.1%
H
2.00 · 11.1%
Au
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0301
eV/atom
Formation energy
-0.4675
eV/atom
Corrected total energy
-83.3358
eV
Raw total energy
-83.3358
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0304
eV
DOS at Fermi level
15.1096
Total magnetisation
0.3428
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

Ac5CoAu2 AcH2 AcCo AcAu

Computed at

2023-01-07 21:47:38.457306

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: agm005158356).

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 agm005158356
data_agm005158356
_cell_length_a     4.18284
_cell_length_b     9.65898
_cell_length_c     13.76485
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.50505
_cell_volume       542.93322
_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
  Ac1 Ac 0.35763 0.71525 0.02077 1.00000
  Ac2 Ac 0.69890 0.39780 0.87967 1.00000
  Ac3 Ac 0.49850 0.99701 0.76608 1.00000
  Ac4 Ac 0.29745 0.59489 0.66781 1.00000
  Ac5 Ac 0.94907 0.89814 0.51023 1.00000
  Ac6 Ac 0.64237 0.28475 0.52077 1.00000
  Ac7 Ac 0.30110 0.60220 0.37967 1.00000
  Ac8 Ac 0.50150 0.00299 0.26608 1.00000
  Ac9 Ac 0.70255 0.40511 0.16781 1.00000
  Ac10 Ac 0.05093 0.10186 0.01023 1.00000
  Co1 Co 0.79512 0.59024 0.52312 1.00000
  Co2 Co 0.20488 0.40976 0.02312 1.00000
  H1 H 0.56746 0.13492 0.91611 1.00000
  H2 H 0.43254 0.86508 0.41611 1.00000
  Au1 Au 0.87547 0.75094 0.83381 1.00000
  Au2 Au 0.12161 0.24322 0.70637 1.00000
  Au3 Au 0.12453 0.24906 0.33381 1.00000
  Au4 Au 0.87839 0.75678 0.20637 1.00000
Get direct link