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CaZr(H3Au)2

Alexandria ALEX

Alex-ID: agm007765643 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
CaZr(H3Au)2
Alex-ID
agm007765643
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
220.85
ų
Cell a
6.0913
Å
Cell b
6.8126
Å
Cell c
6.1625
Å
α angle
70.54
°
β angle
68.79
°
γ angle
73.48
°

Composition

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

Energy & Stability

Energy above hull
0.0941
eV/atom
Formation energy
-0.3508
eV/atom
Corrected total energy
-80.1021
eV
Raw total energy
-80.1021
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0471
eV
DOS at Fermi level
1.4595
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1054_spg15

Decomposition

Ca14Au51 CaZrH5 CaH10 ZrH2

Computed at

2025-05-27 01:26:11

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: agm007765643).

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 agm007765643
data_agm007765643
_cell_length_a     6.09126
_cell_length_b     6.81260
_cell_length_c     6.16253
_cell_angle_alpha  70.53873
_cell_angle_beta   68.79335
_cell_angle_gamma  73.47513
_cell_volume       220.84710
_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 0.80169 0.79751 0.03786 1.00000
  Ca2 Ca 0.19831 0.20249 0.96214 1.00000
  Zr1 Zr 0.75929 0.38652 0.58797 1.00000
  Zr2 Zr 0.24071 0.61348 0.41203 1.00000
  H1 H 0.83929 0.16720 0.91863 1.00000
  H2 H 0.61382 0.10540 0.73045 1.00000
  H3 H 0.16071 0.83280 0.08137 1.00000
  H4 H 0.38618 0.89460 0.26955 1.00000
  H5 H 0.83946 0.31899 0.26308 1.00000
  H6 H 0.64478 0.72037 0.60584 1.00000
  H7 H 0.16054 0.68101 0.73692 1.00000
  H8 H 0.35522 0.27963 0.39416 1.00000
  H9 H 0.58951 0.60476 0.36390 1.00000
  H10 H 0.99262 0.54066 0.31098 1.00000
  H11 H 0.41049 0.39524 0.63610 1.00000
  H12 H 0.00738 0.45934 0.68902 1.00000
  Au1 Au 0.20652 0.06561 0.47400 1.00000
  Au2 Au 0.38004 0.69052 0.87789 1.00000
  Au3 Au 0.79348 0.93439 0.52600 1.00000
  Au4 Au 0.61996 0.30948 0.12211 1.00000
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