Navigation

HEAS Data Platform · Materials Science Database

Ca2CuH6Au

Alexandria ALEX

Alex-ID: agm007407790 · Space group: I4mm (#107)

Basic Information

Formula
Ca2CuH6Au
Alex-ID
agm007407790
Elements
4
Sites
10
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
107.99
ų
Cell a
5.5451
Å
Cell b
5.5451
Å
Cell c
5.5451
Å
α angle
125.91
°
β angle
125.91
°
γ angle
80.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2CuH6Au
Ca
2.00 · 20.0%
Cu
1.00 · 10.0%
H
6.00 · 60.0%
Au
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0949
eV/atom
Formation energy
-0.3328
eV/atom
Corrected total energy
-34.2080
eV
Raw total energy
-34.2080
eV

Electronic Structure

Indirect band gap
0.1508
eV
Direct band gap
0.3653
eV
DOS at Fermi level
0.4019
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_231_spg2

Decomposition

Ca2Au7 CaH10 CaH2 Cu

Computed at

2024-08-07 21:24:01.322432

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: agm007407790).

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 agm007407790
data_agm007407790
_cell_length_a     5.54514
_cell_length_b     5.54514
_cell_length_c     5.54514
_cell_angle_alpha  125.90854
_cell_angle_beta   125.90854
_cell_angle_gamma  80.03851
_cell_volume       107.98934
_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
  Ca1 Ca 0.78729 0.28729 0.50000 1.00000
  Ca2 Ca 0.28729 0.78729 0.50000 1.00000
  Cu1 Cu 0.02541 0.02541 0.00000 1.00000
  H1 H 0.20648 0.72464 0.00000 1.00000
  H2 H 0.75906 0.75906 0.00000 1.00000
  H3 H 0.72464 0.20648 0.00000 1.00000
  H4 H 0.20648 0.20648 0.48184 1.00000
  H5 H 0.21858 0.21858 0.00000 1.00000
  H6 H 0.72464 0.72464 0.51816 1.00000
  Au1 Au 0.55689 0.55689 0.00000 1.00000
Get direct link