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Ca2ZnH7

Alexandria ALEX

Alex-ID: agm096603468 · Space group: Pm (#6)

Basic Information

Formula
Ca2ZnH7
Alex-ID
agm096603468
Elements
3
Sites
20
Space group
Pm (#6)
Crystal system
monoclinic
Volume
224.92
ų
Cell a
4.3028
Å
Cell b
4.2905
Å
Cell c
12.2383
Å
α angle
89.95
°
β angle
90.05
°
γ angle
95.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2ZnH7
Ca
4.00 · 20.0%
Zn
2.00 · 10.0%
H
14.00 · 70.0%

Energy & Stability

Energy above hull
0.1242
eV/atom
Formation energy
-0.2995
eV/atom
Corrected total energy
-61.9116
eV
Raw total energy
-61.9116
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.8937
eV
DOS at Fermi level
2.6673
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_2099_spg6

Decomposition

CaZnH4 CaH10 CaH2

Computed at

2025-05-28 22:47:53

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: agm096603468).

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 agm096603468
data_agm096603468
_cell_length_a     4.30277
_cell_length_b     4.29049
_cell_length_c     12.23828
_cell_angle_alpha  89.95285
_cell_angle_beta   90.05304
_cell_angle_gamma  95.42220
_cell_volume       224.91936
_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 0.05272 0.96405 0.35601 1.00000
  Ca2 Ca 0.05214 0.96227 0.64450 1.00000
  Ca3 Ca 0.60458 0.45223 0.81133 1.00000
  Ca4 Ca 0.60349 0.45491 0.18921 1.00000
  Zn1 Zn 0.89146 0.99819 0.00074 1.00000
  Zn2 Zn 0.53741 0.52325 0.50022 1.00000
  H1 H 0.97017 0.85305 0.11650 1.00000
  H2 H 0.10738 0.43095 0.75249 1.00000
  H3 H 0.10672 0.43234 0.24830 1.00000
  H4 H 0.96311 0.85680 0.88380 1.00000
  H5 H 0.70427 0.44578 0.62318 1.00000
  H6 H 0.55525 0.95196 0.25831 1.00000
  H7 H 0.55424 0.94986 0.74158 1.00000
  H8 H 0.70283 0.44556 0.37716 1.00000
  H9 H 0.74264 0.33053 0.00129 1.00000
  H10 H 0.32773 0.64464 0.99708 1.00000
  H11 H 0.22630 0.73117 0.50017 1.00000
  H12 H 0.25519 0.20930 0.50046 1.00000
  H13 H 0.75293 0.89932 0.50004 1.00000
  H14 H 0.28945 0.46382 0.99763 1.00000
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