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CsNb(ZnH4)2

Alexandria ALEX

Alex-ID: agm007441956 · Space group: C2/m (#12)

Basic Information

Formula
CsNb(ZnH4)2
Alex-ID
agm007441956
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
149.65
ų
Cell a
4.9069
Å
Cell b
4.9098
Å
Cell c
7.3206
Å
α angle
108.97
°
β angle
95.06
°
γ angle
112.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNb(ZnH4)2
Cs
1.00 · 8.3%
Nb
1.00 · 8.3%
Zn
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1210
eV/atom
Formation energy
-0.0807
eV/atom
Corrected total energy
-40.3687
eV
Raw total energy
-40.3687
eV

Electronic Structure

Indirect band gap
0.0335
eV
Direct band gap
0.6884
eV
DOS at Fermi level
1.9378
Total magnetisation
1.9829
μB

Additional Information

Prototype ID

ABC2D8_303_spg148

Decomposition

CsZnH3 CsH10 NbH2 ZnH2

Computed at

2024-02-08 17:42:15

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: agm007441956).

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 agm007441956
data_agm007441956
_cell_length_a     4.90692
_cell_length_b     4.90982
_cell_length_c     7.32059
_cell_angle_alpha  108.97478
_cell_angle_beta   95.05515
_cell_angle_gamma  112.36409
_cell_volume       149.64669
_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 0.50000 0.00000 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.29146 0.58788 0.87823 1.00000
  Zn2 Zn 0.70854 0.41212 0.12177 1.00000
  H1 H 0.73353 0.17657 0.90847 1.00000
  H2 H 0.06183 0.69755 0.75788 1.00000
  H3 H 0.61650 0.66303 0.80348 1.00000
  H4 H 0.26647 0.82343 0.09153 1.00000
  H5 H 0.38350 0.33697 0.19652 1.00000
  H6 H 0.93817 0.30245 0.24212 1.00000
  H7 H 0.85730 0.81107 0.19580 1.00000
  H8 H 0.14270 0.18893 0.80420 1.00000
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