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CaZn2H8Au

Alexandria ALEX

Alex-ID: agm007168183 · Space group: P-1 (#2)

Basic Information

Formula
CaZn2H8Au
Alex-ID
agm007168183
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
125.03
ų
Cell a
3.5934
Å
Cell b
5.5745
Å
Cell c
7.2570
Å
α angle
64.39
°
β angle
75.37
°
γ angle
75.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaZn2H8Au
Ca
1.00 · 8.3%
Zn
2.00 · 16.7%
H
8.00 · 66.7%
Au
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2227
eV/atom
Formation energy
-0.0290
eV/atom
Corrected total energy
-34.1021
eV
Raw total energy
-34.1021
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0007
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1196_spg1

Decomposition

Zn2Au CaH10 CaH2

Computed at

2024-01-28 12:04:40.433691

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: agm007168183).

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 agm007168183
data_agm007168183
_cell_length_a     3.59345
_cell_length_b     5.57448
_cell_length_c     7.25703
_cell_angle_alpha  64.38910
_cell_angle_beta   75.36512
_cell_angle_gamma  75.18276
_cell_volume       125.03298
_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 0.50000 0.00000 0.50000 1.00000
  Zn1 Zn 0.92961 0.46350 0.24245 1.00000
  Zn2 Zn 0.07039 0.53650 0.75755 1.00000
  H1 H 0.87685 0.26324 0.49836 1.00000
  H2 H 0.03266 0.19170 0.13788 1.00000
  H3 H 0.12315 0.73676 0.50164 1.00000
  H4 H 0.73175 0.80819 0.22258 1.00000
  H5 H 0.26825 0.19181 0.77742 1.00000
  H6 H 0.44325 0.44151 0.21573 1.00000
  H7 H 0.55675 0.55849 0.78427 1.00000
  H8 H 0.96734 0.80830 0.86212 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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