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Ca2ZnH7

Alexandria ALEX

Alex-ID: agm006202005 · Space group: C2/m (#12)

Basic Information

Formula
Ca2ZnH7
Alex-ID
agm006202005
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
133.05
ų
Cell a
4.9317
Å
Cell b
4.9310
Å
Cell c
7.2912
Å
α angle
112.51
°
β angle
67.43
°
γ angle
123.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2ZnH7
H
7.00 · 70.0%
Ca
2.00 · 20.0%
Zn
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2257
eV/atom
Formation energy
-0.1980
eV/atom
Corrected total energy
-29.9404
eV
Raw total energy
-29.9404
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3404
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C7_796_spg12

Decomposition

CaZnH4 CaH10 CaH2

Computed at

2023-10-28 08:52:30

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: agm006202005).

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 agm006202005
data_agm006202005
_cell_length_a     4.93168
_cell_length_b     4.93100
_cell_length_c     7.29122
_cell_angle_alpha  112.51186
_cell_angle_beta   67.42876
_cell_angle_gamma  123.55256
_cell_volume       133.04641
_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
  H1 H 0.11406 0.75277 0.14373 1.00000
  H2 H 0.83212 0.95811 0.85005 1.00000
  H3 H 0.37125 0.49745 0.85025 1.00000
  H4 H 0.10969 0.21837 0.12772 1.00000
  H5 H 0.47399 0.85782 0.49685 1.00000
  H6 H 0.57503 0.21358 0.14335 1.00000
  H7 H 0.83677 0.49262 0.86581 1.00000
  Ca1 Ca 0.36614 0.96331 0.81442 1.00000
  Ca2 Ca 0.58018 0.74777 0.17921 1.00000
  Zn1 Zn 0.97315 0.35558 0.99678 1.00000
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