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Cs2Na6SnH

Alexandria ALEX

Alex-ID: agm007600413 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Cs2Na6SnH
Alex-ID
agm007600413
Elements
4
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
384.17
ų
Cell a
9.0418
Å
Cell b
9.0418
Å
Cell c
9.0418
Å
α angle
48.81
°
β angle
48.81
°
γ angle
48.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Na6SnH
Cs
2.00 · 20.0%
Na
6.00 · 60.0%
Sn
1.00 · 10.0%
H
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1192
eV/atom
Formation energy
-0.0080
eV/atom
Corrected total energy
-16.9500
eV
Raw total energy
-16.9500
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1398
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_224_spg148

Decomposition

Na15Sn4 Cs NaH Na

Computed at

2024-03-16 09:47:55.330693

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: agm007600413).

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 agm007600413
data_agm007600413
_cell_length_a     9.04177
_cell_length_b     9.04177
_cell_length_c     9.04177
_cell_angle_alpha  48.80787
_cell_angle_beta   48.80787
_cell_angle_gamma  48.80787
_cell_volume       384.16808
_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 0.30140 0.30140 0.30140 1.00000
  Cs2 Cs 0.69860 0.69860 0.69860 1.00000
  Na1 Na 0.80918 0.26668 0.26668 1.00000
  Na2 Na 0.26668 0.80918 0.26668 1.00000
  Na3 Na 0.73332 0.73332 0.19082 1.00000
  Na4 Na 0.26668 0.26668 0.80918 1.00000
  Na5 Na 0.73332 0.19082 0.73332 1.00000
  Na6 Na 0.19082 0.73332 0.73332 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
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