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CsZnFeH6

Alexandria ALEX

Alex-ID: agm005098565 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
CsZnFeH6
Alex-ID
agm005098565
Elements
4
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
110.98
ų
Cell a
4.5469
Å
Cell b
4.6909
Å
Cell c
6.0767
Å
α angle
89.93
°
β angle
89.97
°
γ angle
58.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsZnFeH6
Cs
1.00 · 11.1%
Zn
1.00 · 11.1%
Fe
1.00 · 11.1%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0577
eV/atom
Formation energy
-0.1183
eV/atom
Corrected total energy
-31.1001
eV
Raw total energy
-31.1001
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0523
eV
DOS at Fermi level
1.5357
Total magnetisation
0.9869
μB

Additional Information

Prototype ID

ABCD6_77_spg149

Decomposition

CsH10 Cs2ZnFeH6 Zn2FeH6 FeH

Computed at

2022-12-15 13:35:04.870677

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: agm005098565).

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 agm005098565
data_agm005098565
_cell_length_a     4.54693
_cell_length_b     4.69094
_cell_length_c     6.07666
_cell_angle_alpha  89.93119
_cell_angle_beta   89.96996
_cell_angle_gamma  58.89483
_cell_volume       110.97600
_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
  Cs1 Cs 0.99657 0.00128 0.99998 1.00000
  Zn1 Zn 0.66522 0.66742 0.49999 1.00000
  Fe1 Fe 0.35060 0.32494 0.49999 1.00000
  H1 H 0.05226 0.47743 0.32617 1.00000
  H2 H 0.47306 0.03908 0.67948 1.00000
  H3 H 0.46836 0.49222 0.67925 1.00000
  H4 H 0.05231 0.47106 0.67381 1.00000
  H5 H 0.47490 0.48660 0.32036 1.00000
  H6 H 0.46647 0.04002 0.32087 1.00000
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