Navigation

HEAS Data Platform · Materials Science Database

CsNa3(LiH3)4

Alexandria ALEX

Alex-ID: agm094772829 · Space group: Cm (#8)

Basic Information

Formula
CsNa3(LiH3)4
Alex-ID
agm094772829
Elements
4
Sites
20
Space group
Cm (#8)
Crystal system
monoclinic
Volume
276.39
ų
Cell a
6.3036
Å
Cell b
6.3047
Å
Cell c
8.4683
Å
α angle
101.50
°
β angle
102.37
°
γ angle
116.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNa3(LiH3)4
Cs
1.00 · 5.0%
Na
3.00 · 15.0%
Li
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0642
eV/atom
Formation energy
-0.2483
eV/atom
Corrected total energy
-56.3122
eV
Raw total energy
-56.3122
eV

Electronic Structure

Indirect band gap
3.2639
eV
Direct band gap
3.2639
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D12_485_spg8

Decomposition

CsH3 CsH10 NaH LiH

Computed at

2025-05-27 22:55:24

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: agm094772829).

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 agm094772829
data_agm094772829
_cell_length_a     6.30357
_cell_length_b     6.30472
_cell_length_c     8.46825
_cell_angle_alpha  101.49883
_cell_angle_beta   102.36582
_cell_angle_gamma  116.68045
_cell_volume       276.38851
_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 0.06224 0.03739 0.09688 1.00000
  Na1 Na 0.41553 0.42771 0.84276 1.00000
  Na2 Na 0.02691 0.56386 0.59259 1.00000
  Na3 Na 0.52401 0.07042 0.59571 1.00000
  Li1 Li 0.01026 0.01397 0.56879 1.00000
  Li2 Li 0.55301 0.55685 0.56904 1.00000
  Li3 Li 0.94566 0.43455 0.88250 1.00000
  Li4 Li 0.44847 0.93747 0.88235 1.00000
  H1 H 0.94435 0.23584 0.68544 1.00000
  H2 H 0.11824 0.68189 0.31590 1.00000
  H3 H 0.63536 0.19960 0.31596 1.00000
  H4 H 0.44864 0.74032 0.68536 1.00000
  H5 H 0.22482 0.00327 0.75448 1.00000
  H6 H 0.61253 0.06748 0.28360 1.00000
  H7 H 0.75112 0.52957 0.75467 1.00000
  H8 H 0.21809 0.67277 0.28363 1.00000
  H9 H 0.76154 0.67624 0.44101 1.00000
  H10 H 0.26678 0.21568 0.48468 1.00000
  H11 H 0.73432 0.24906 0.98203 1.00000
  H12 H 0.29812 0.68606 0.98263 1.00000
Get direct link