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CsNaH4

Alexandria ALEX

Alex-ID: agm005848366 · Space group: C2/m (#12)

Basic Information

Formula
CsNaH4
Alex-ID
agm005848366
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
273.23
ų
Cell a
5.0782
Å
Cell b
7.2747
Å
Cell c
8.2502
Å
α angle
116.16
°
β angle
92.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNaH4
Cs
2.00 · 16.7%
Na
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0720
eV/atom
Formation energy
-0.1254
eV/atom
Corrected total energy
-31.7739
eV
Raw total energy
-31.7739
eV

Electronic Structure

Indirect band gap
2.3311
eV
Direct band gap
2.3337
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_2524_spg12

Decomposition

CsH3 NaH

Computed at

2023-07-10 18:31:09.998747

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: agm005848366).

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 agm005848366
data_agm005848366
_cell_length_a     5.07820
_cell_length_b     7.27473
_cell_length_c     8.25022
_cell_angle_alpha  116.16006
_cell_angle_beta   92.54527
_cell_angle_gamma  90.00003
_cell_volume       273.22866
_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 0.21234 0.16991 0.33982 1.00000
  Cs2 Cs 0.78766 0.83009 0.66018 1.00000
  Na1 Na 0.82485 0.41698 0.83396 1.00000
  Na2 Na 0.17515 0.58302 0.16604 1.00000
  H1 H 0.72415 0.27950 0.55900 1.00000
  H2 H 0.71654 0.09983 0.09529 1.00000
  H3 H 1.00000 0.28080 0.00000 1.00000
  H4 H 0.28346 0.00454 0.90471 1.00000
  H5 H 0.27585 0.72050 0.44100 1.00000
  H6 H 0.28346 0.90017 0.90471 1.00000
  H7 H 0.00000 0.71920 1.00000 1.00000
  H8 H 0.71654 0.99546 0.09529 1.00000
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