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CoCuH3Au

Alexandria ALEX

Alex-ID: agm006983151 · Space group: P2_1/m (#11)

Basic Information

Formula
CoCuH3Au
Alex-ID
agm006983151
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
101.08
ų
Cell a
2.8195
Å
Cell b
4.0831
Å
Cell c
8.8106
Å
α angle
85.23
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoCuH3Au
Co
2.00 · 16.7%
Cu
2.00 · 16.7%
H
6.00 · 50.0%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0950
eV/atom
Formation energy
0.0608
eV/atom
Corrected total energy
-47.8304
eV
Raw total energy
-47.8304
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0379
eV
DOS at Fermi level
3.6060
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABCD3_1249_spg11

Decomposition

CuH4 Cu2Au5 CoH Cu

Computed at

2024-04-17 18:57:41.975525

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: agm006983151).

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 agm006983151
data_agm006983151
_cell_length_a     2.81953
_cell_length_b     4.08313
_cell_length_c     8.81061
_cell_angle_alpha  85.23471
_cell_angle_beta   90.01414
_cell_angle_gamma  90.00415
_cell_volume       101.08158
_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 0.74983 0.75420 0.92382 1.00000
  Co2 Co 0.25017 0.24580 0.07618 1.00000
  Cu1 Cu 0.24928 0.25553 0.75512 1.00000
  Cu2 Cu 0.75072 0.74447 0.24488 1.00000
  H1 H 0.24984 0.51194 0.91041 1.00000
  H2 H 0.75016 0.48806 0.08959 1.00000
  H3 H 0.25081 0.02341 0.23923 1.00000
  H4 H 0.74919 0.97659 0.76077 1.00000
  H5 H 0.24986 0.98526 0.93292 1.00000
  H6 H 0.75014 0.01474 0.06708 1.00000
  Au1 Au 0.25033 0.27267 0.41297 1.00000
  Au2 Au 0.74967 0.72733 0.58703 1.00000
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