Navigation

HEAS Data Platform · Materials Science Database

CaY(H3Au)2

Alexandria ALEX

Alex-ID: agm007473841 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
CaY(H3Au)2
Alex-ID
agm007473841
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
249.25
ų
Cell a
6.5897
Å
Cell b
6.5897
Å
Cell c
5.8405
Å
α angle
83.28
°
β angle
96.72
°
γ angle
86.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaY(H3Au)2
Ca
2.00 · 10.0%
Y
2.00 · 10.0%
H
12.00 · 60.0%
Au
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1727
eV/atom
Formation energy
-0.3506
eV/atom
Corrected total energy
-75.9277
eV
Raw total energy
-75.9277
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8519
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_13_spg15

Decomposition

CaH10 Ca2Au7 YH3 CaH2

Computed at

2025-05-27 01:07:58

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: agm007473841).

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 agm007473841
data_agm007473841
_cell_length_a     6.58967
_cell_length_b     6.58967
_cell_length_c     5.84052
_cell_angle_alpha  83.28094
_cell_angle_beta   96.71906
_cell_angle_gamma  86.00148
_cell_volume       249.24922
_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 0.61326 0.61326 0.25000 1.00000
  Ca2 Ca 0.38674 0.38674 0.75000 1.00000
  Y1 Y 0.15512 0.15512 0.25000 1.00000
  Y2 Y 0.84488 0.84488 0.75000 1.00000
  H1 H 0.65289 0.89697 0.41365 1.00000
  H2 H 0.89697 0.65289 0.08635 1.00000
  H3 H 0.34711 0.10303 0.58635 1.00000
  H4 H 0.10303 0.34711 0.91365 1.00000
  H5 H 0.93989 0.12976 0.54190 1.00000
  H6 H 0.12976 0.93989 0.95810 1.00000
  H7 H 0.06011 0.87024 0.45810 1.00000
  H8 H 0.87024 0.06011 0.04190 1.00000
  H9 H 0.45612 0.29257 0.18365 1.00000
  H10 H 0.29257 0.45612 0.31635 1.00000
  H11 H 0.54388 0.70743 0.81635 1.00000
  H12 H 0.70743 0.54388 0.68365 1.00000
  Au1 Au 0.89410 0.35966 0.64693 1.00000
  Au2 Au 0.35966 0.89410 0.85307 1.00000
  Au3 Au 0.10590 0.64034 0.35307 1.00000
  Au4 Au 0.64034 0.10590 0.14693 1.00000
Get direct link