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CsNa2H7

Alexandria ALEX

Alex-ID: agm097071702 · Space group: Cm (#8)

Basic Information

Formula
CsNa2H7
Alex-ID
agm097071702
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
156.94
ų
Cell a
6.1927
Å
Cell b
4.2550
Å
Cell c
7.2188
Å
α angle
107.09
°
β angle
117.02
°
γ angle
69.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNa2H7
Cs
1.00 · 10.0%
Na
2.00 · 20.0%
H
7.00 · 70.0%

Energy & Stability

Energy above hull
0.0412
eV/atom
Formation energy
-0.1477
eV/atom
Corrected total energy
-27.6498
eV
Raw total energy
-27.6498
eV

Electronic Structure

Indirect band gap
3.2304
eV
Direct band gap
3.4179
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_895_spg1

Decomposition

CsH3 CsH10 NaH

Computed at

2025-05-28 03:33:30

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: agm097071702).

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 agm097071702
data_agm097071702
_cell_length_a     6.19266
_cell_length_b     4.25497
_cell_length_c     7.21876
_cell_angle_alpha  107.08652
_cell_angle_beta   117.01692
_cell_angle_gamma  69.87398
_cell_volume       156.94209
_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 0.88516 0.83912 0.30928 1.00000
  Na1 Na 0.60042 0.63069 0.60930 1.00000
  Na2 Na 0.31611 0.42600 0.91580 1.00000
  H1 H 0.97565 0.45524 0.63473 1.00000
  H2 H 0.48497 0.81711 0.86629 1.00000
  H3 H 0.42699 0.54773 0.26121 1.00000
  H4 H 0.28189 0.24910 0.52454 1.00000
  H5 H 0.96578 0.12950 0.96546 1.00000
  H6 H 0.34185 0.17742 0.44319 1.00000
  H7 H 0.09481 0.10173 0.05328 1.00000
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