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Na3HCl2

Alexandria ALEX

Alex-ID: agm005757407 · Space group: C2/m (#12)

Basic Information

Formula
Na3HCl2
Alex-ID
agm005757407
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
245.63
ų
Cell a
6.7012
Å
Cell b
6.7012
Å
Cell c
6.7006
Å
α angle
99.62
°
β angle
99.62
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3HCl2
Na
6.00 · 50.0%
H
2.00 · 16.7%
Cl
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0368
eV/atom
Formation energy
-1.4518
eV/atom
Corrected total energy
-36.8307
eV
Raw total energy
-36.8307
eV

Electronic Structure

Indirect band gap
4.2584
eV
Direct band gap
4.3115
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

NaH NaCl

Computed at

2023-07-10 03:02:58.101601

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: agm005757407).

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 agm005757407
data_agm005757407
_cell_length_a     6.70120
_cell_length_b     6.70120
_cell_length_c     6.70056
_cell_angle_alpha  99.61508
_cell_angle_beta   99.61511
_cell_angle_gamma  119.99418
_cell_volume       245.63060
_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 0.60646 0.93981 0.76764 1.00000
  Na2 Na 0.06019 0.39353 0.23235 1.00000
  Na3 Na 0.90506 0.58951 0.76863 1.00000
  Na4 Na 0.25615 0.23838 0.76862 1.00000
  Na5 Na 0.41050 0.09494 0.23138 1.00000
  Na6 Na 0.76161 0.74385 0.23138 1.00000
  H1 H 0.00011 0.99989 1.00000 1.00000
  H2 H 0.66654 0.33346 1.00000 1.00000
  Cl1 Cl 0.83337 0.16663 0.50000 1.00000
  Cl2 Cl 0.33333 0.66667 0.00000 1.00000
  Cl3 Cl 0.16849 0.83151 0.50000 1.00000
  Cl4 Cl 0.49821 0.50179 0.50000 1.00000
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