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Ca(H3Au)2

Alexandria ALEX

Alex-ID: agm006459876 · Space group: Fmm2 (#42)

Basic Information

Formula
Ca(H3Au)2
Alex-ID
agm006459876
Elements
3
Sites
9
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
99.72
ų
Cell a
6.1368
Å
Cell b
4.3212
Å
Cell c
6.1533
Å
α angle
69.35
°
β angle
41.22
°
γ angle
69.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(H3Au)2
Ca
1.00 · 11.1%
H
6.00 · 66.7%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0403
eV/atom
Formation energy
-0.2451
eV/atom
Corrected total energy
-30.2011
eV
Raw total energy
-30.2011
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0175
eV
DOS at Fermi level
0.5645
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1649_spg71

Decomposition

CaAu5 CaH10

Computed at

2024-10-22 08:55:54.513284

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: agm006459876).

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 agm006459876
data_agm006459876
_cell_length_a     6.13675
_cell_length_b     4.32120
_cell_length_c     6.15331
_cell_angle_alpha  69.35217
_cell_angle_beta   41.21955
_cell_angle_gamma  69.66952
_cell_volume       99.71834
_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 0.90934 0.01863 0.09066 1.00000
  H1 H 0.78173 0.60998 0.02891 1.00000
  H2 H 0.50079 0.89415 0.68843 1.00000
  H3 H 0.40572 0.44716 0.66566 1.00000
  H4 H 0.33436 0.51840 0.59446 1.00000
  H5 H 0.31130 0.08329 0.49935 1.00000
  H6 H 0.97110 0.42122 0.21829 1.00000
  Au1 Au 0.14283 0.25354 0.35718 1.00000
  Au2 Au 0.64285 0.75365 0.85707 1.00000
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