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HEAS Data Platform · Materials Science Database

CaZnAgH6

Alexandria ALEX

Alex-ID: agm095944357 · Space group: P1 (#1)

Basic Information

Formula
CaZnAgH6
Alex-ID
agm095944357
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
101.39
ų
Cell a
5.0235
Å
Cell b
4.3987
Å
Cell c
5.0033
Å
α angle
108.68
°
β angle
89.59
°
γ angle
103.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaZnAgH6
Ca
1.00 · 11.1%
Zn
1.00 · 11.1%
Ag
1.00 · 11.1%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2194
eV/atom
Formation energy
-0.0470
eV/atom
Corrected total energy
-25.9928
eV
Raw total energy
-25.9928
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.3950
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_621_spg1

Decomposition

ZnAg2 Zn7Ag6 CaH10 CaH2

Computed at

2025-06-11 19:27:38

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: agm095944357).

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 agm095944357
data_agm095944357
_cell_length_a     5.02349
_cell_length_b     4.39874
_cell_length_c     5.00326
_cell_angle_alpha  108.67671
_cell_angle_beta   89.59169
_cell_angle_gamma  103.86111
_cell_volume       101.39382
_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 0.35417 0.63106 0.50007 1.00000
  Zn1 Zn 0.04718 0.98631 0.08763 1.00000
  Ag1 Ag 0.69719 0.37883 0.89855 1.00000
  H1 H 0.98533 0.66674 0.78383 1.00000
  H2 H 0.67022 0.74194 0.17335 1.00000
  H3 H 0.70167 0.09261 0.57302 1.00000
  H4 H 0.96410 0.34407 0.17386 1.00000
  H5 H 0.36587 0.12606 0.92432 1.00000
  H6 H 0.21427 0.03237 0.38539 1.00000
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