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CeZn(H4Au)2

Alexandria ALEX

Alex-ID: agm007478976 · Space group: P-1 (#2)

Basic Information

Formula
CeZn(H4Au)2
Alex-ID
agm007478976
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
121.66
ų
Cell a
4.3139
Å
Cell b
4.9986
Å
Cell c
6.2328
Å
α angle
108.84
°
β angle
104.59
°
γ angle
93.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeZn(H4Au)2
Ce
1.00 · 8.3%
Zn
1.00 · 8.3%
H
8.00 · 66.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2113
eV/atom
Formation energy
-0.0441
eV/atom
Corrected total energy
-40.2143
eV
Raw total energy
-40.2143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
2.9021
Total magnetisation
0.1862
μB

Additional Information

Prototype ID

ABC2D8_163_spg2

Decomposition

Zn2Au3 CeH3 ZnAu H6Au

Computed at

2024-08-14 10:14:27.936232

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: agm007478976).

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 agm007478976
data_agm007478976
_cell_length_a     4.31387
_cell_length_b     4.99855
_cell_length_c     6.23278
_cell_angle_alpha  108.84309
_cell_angle_beta   104.59152
_cell_angle_gamma  93.32438
_cell_volume       121.65957
_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
  Ce1 Ce 0.00000 0.50000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.25017 0.17587 0.27000 1.00000
  H2 H 0.16842 0.64608 0.93038 1.00000
  H3 H 0.74983 0.82413 0.73000 1.00000
  H4 H 0.83158 0.35392 0.06962 1.00000
  H5 H 0.54878 0.41016 0.62618 1.00000
  H6 H 0.45122 0.58984 0.37382 1.00000
  H7 H 0.13245 0.05841 0.62172 1.00000
  H8 H 0.86755 0.94159 0.37828 1.00000
  Au1 Au 0.49173 0.20789 0.82176 1.00000
  Au2 Au 0.50827 0.79211 0.17824 1.00000
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