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Na2AgHCl5

Alexandria ALEX

Alex-ID: agm005158320 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Na2AgHCl5
Alex-ID
agm005158320
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
412.72
ų
Cell a
4.0042
Å
Cell b
8.8523
Å
Cell c
11.9533
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2AgHCl5
Na
4.00 · 22.2%
Ag
2.00 · 11.1%
H
2.00 · 11.1%
Cl
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0702
eV/atom
Formation energy
-1.3034
eV/atom
Corrected total energy
-53.4570
eV
Raw total energy
-53.4570
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
4.7419
Total magnetisation
1.9282
μB

Additional Information

Prototype ID

ABC2D5_248_spg36

Decomposition

AgCl2 NaCl HCl

Computed at

2023-03-28 19:20:13.541589

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: agm005158320).

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 agm005158320
data_agm005158320
_cell_length_a     4.00416
_cell_length_b     8.85229
_cell_length_c     11.95329
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.07141
_cell_volume       412.71777
_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 0.85189 0.70378 0.83877 1.00000
  Na2 Na 0.14639 0.29279 0.69684 1.00000
  Na3 Na 0.14811 0.29622 0.33877 1.00000
  Na4 Na 0.85361 0.70721 0.19684 1.00000
  Ag1 Ag 0.81176 0.62353 0.52147 1.00000
  Ag2 Ag 0.18824 0.37647 0.02147 1.00000
  H1 H 0.52303 0.04607 0.89107 1.00000
  H2 H 0.47697 0.95393 0.39107 1.00000
  Cl1 Cl 0.33513 0.67027 0.01986 1.00000
  Cl2 Cl 0.68957 0.37915 0.86065 1.00000
  Cl3 Cl 0.49107 0.98214 0.79159 1.00000
  Cl4 Cl 0.30662 0.61325 0.67701 1.00000
  Cl5 Cl 0.95199 0.90398 0.52671 1.00000
  Cl6 Cl 0.66487 0.32973 0.51986 1.00000
  Cl7 Cl 0.31043 0.62085 0.36065 1.00000
  Cl8 Cl 0.50893 0.01786 0.29159 1.00000
  Cl9 Cl 0.69338 0.38675 0.17701 1.00000
  Cl10 Cl 0.04801 0.09602 0.02671 1.00000
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