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Na3H7Cl2

Alexandria ALEX

Alex-ID: agm101869983 · Space group: P1 (#1)

Basic Information

Formula
Na3H7Cl2
Alex-ID
agm101869983
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
170.85
ų
Cell a
4.9044
Å
Cell b
4.8849
Å
Cell c
8.5545
Å
α angle
79.94
°
β angle
73.42
°
γ angle
60.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3H7Cl2
Na
3.00 · 25.0%
H
7.00 · 58.3%
Cl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0557
eV/atom
Formation energy
-0.7298
eV/atom
Corrected total energy
-37.9004
eV
Raw total energy
-37.9004
eV

Electronic Structure

Indirect band gap
3.3907
eV
Direct band gap
3.3960
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_921_spg1

Decomposition

NaH7 NaCl

Computed at

2025-05-16 12:18:38

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: agm101869983).

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 agm101869983
data_agm101869983
_cell_length_a     4.90444
_cell_length_b     4.88491
_cell_length_c     8.55446
_cell_angle_alpha  79.94004
_cell_angle_beta   73.42141
_cell_angle_gamma  60.52223
_cell_volume       170.85356
_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
  Na1 Na 0.34610 0.42647 0.89165 1.00000
  Na2 Na 0.83751 0.09133 0.23899 1.00000
  Na3 Na 0.14585 0.17779 0.54428 1.00000
  H1 H 0.59843 0.57260 0.61824 1.00000
  H2 H 0.18109 0.60217 0.60710 1.00000
  H3 H 0.49477 0.66278 0.37977 1.00000
  H4 H 0.44154 0.81010 0.32477 1.00000
  H5 H 0.59955 0.70892 0.65018 1.00000
  H6 H 0.65026 0.18532 0.52128 1.00000
  H7 H 0.01095 0.73985 0.61504 1.00000
  Cl1 Cl 0.00566 0.10686 0.88875 1.00000
  Cl2 Cl 0.18830 0.41581 0.21995 1.00000
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