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CaZr2(H4Au)3

Alexandria ALEX

Alex-ID: agm006649846 · Space group: R-3m (#166)

Basic Information

Formula
CaZr2(H4Au)3
Alex-ID
agm006649846
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
181.21
ų
Cell a
6.7670
Å
Cell b
6.7670
Å
Cell c
6.7670
Å
α angle
52.63
°
β angle
52.63
°
γ angle
52.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaZr2(H4Au)3
Ca
1.00 · 5.6%
Zr
2.00 · 11.1%
H
12.00 · 66.7%
Au
3.00 · 16.7%

Energy & Stability

Energy above hull
0.3541
eV/atom
Formation energy
-0.0149
eV/atom
Corrected total energy
-68.0748
eV
Raw total energy
-68.0748
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.7802
Total magnetisation
0.9398
μB

Additional Information

Prototype ID

AB2C3D12_98_spg166

Decomposition

Ca14Au51 Zr4H15 ZrAu4 CaH10

Computed at

2024-08-07 16:59:27.718055

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: agm006649846).

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 agm006649846
data_agm006649846
_cell_length_a     6.76703
_cell_length_b     6.76703
_cell_length_c     6.76703
_cell_angle_alpha  52.62774
_cell_angle_beta   52.62774
_cell_angle_gamma  52.62774
_cell_volume       181.21038
_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 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.39945 0.39945 0.39945 1.00000
  Zr2 Zr 0.60055 0.60055 0.60055 1.00000
  H1 H 0.74825 0.17742 0.74825 1.00000
  H2 H 0.19891 0.54974 0.19891 1.00000
  H3 H 0.54974 0.19891 0.19891 1.00000
  H4 H 0.17742 0.74825 0.74825 1.00000
  H5 H 0.19891 0.19891 0.54974 1.00000
  H6 H 0.74825 0.74825 0.17742 1.00000
  H7 H 0.25175 0.82258 0.25175 1.00000
  H8 H 0.80109 0.45026 0.80109 1.00000
  H9 H 0.45026 0.80109 0.80109 1.00000
  H10 H 0.82258 0.25175 0.25175 1.00000
  H11 H 0.80109 0.80109 0.45026 1.00000
  H12 H 0.25175 0.25175 0.82258 1.00000
  Au1 Au 0.50000 0.00000 0.00000 1.00000
  Au2 Au 0.00000 0.00000 0.50000 1.00000
  Au3 Au 0.00000 0.50000 0.00000 1.00000
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