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CaZn3H8

Alexandria ALEX

Alex-ID: agm007433503 · Space group: P-1 (#2)

Basic Information

Formula
CaZn3H8
Alex-ID
agm007433503
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
140.66
ų
Cell a
4.3980
Å
Cell b
4.8963
Å
Cell c
6.9238
Å
α angle
89.30
°
β angle
89.99
°
γ angle
109.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaZn3H8
Ca
1.00 · 8.3%
Zn
3.00 · 25.0%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1062
eV/atom
Formation energy
-0.1008
eV/atom
Corrected total energy
-32.9639
eV
Raw total energy
-32.9639
eV

Electronic Structure

Indirect band gap
1.8575
eV
Direct band gap
2.9884
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_763_spg10

Decomposition

CaZnH4 CaH10 Zn

Computed at

2025-05-27 21:44:26

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: agm007433503).

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 agm007433503
data_agm007433503
_cell_length_a     4.39801
_cell_length_b     4.89635
_cell_length_c     6.92379
_cell_angle_alpha  89.29508
_cell_angle_beta   89.99333
_cell_angle_gamma  109.35037
_cell_volume       140.66375
_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 0.50000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.42780 0.09608 0.74318 1.00000
  Zn3 Zn 0.57220 0.90392 0.25682 1.00000
  H1 H 0.18835 0.84820 0.23392 1.00000
  H2 H 0.66889 0.73090 0.05776 1.00000
  H3 H 0.83972 0.22978 0.22689 1.00000
  H4 H 0.81165 0.15180 0.76608 1.00000
  H5 H 0.33111 0.26910 0.94224 1.00000
  H6 H 0.16028 0.77022 0.77311 1.00000
  H7 H 0.38357 0.26953 0.54896 1.00000
  H8 H 0.61643 0.73047 0.45104 1.00000
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