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NbAg3Cl8

Alexandria ALEX

Alex-ID: agm005996969 · Space group: C222 (#21)

Basic Information

Formula
NbAg3Cl8
Alex-ID
agm005996969
Elements
3
Sites
12
Space group
C222 (#21)
Crystal system
orthorhombic
Volume
346.58
ų
Cell a
6.1997
Å
Cell b
6.1997
Å
Cell c
9.0171
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbAg3Cl8
Nb
1.00 · 8.3%
Ag
3.00 · 25.0%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0277
eV/atom
Formation energy
-1.2070
eV/atom
Corrected total energy
-43.1386
eV
Raw total energy
-43.1386
eV

Electronic Structure

Indirect band gap
1.3948
eV
Direct band gap
1.4097
eV
DOS at Fermi level
-0.0012
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_263_spg21

Decomposition

NbCl5 AgCl

Computed at

2023-09-07 23:10:59.849516

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: agm005996969).

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 agm005996969
data_agm005996969
_cell_length_a     6.19972
_cell_length_b     6.19972
_cell_length_c     9.01710
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.16731
_cell_volume       346.58419
_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
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.00000 0.50000 0.15523 1.00000
  Ag2 Ag 0.50000 0.50000 0.00000 1.00000
  Ag3 Ag 0.50000 0.00000 0.84477 1.00000
  Cl1 Cl 0.76631 0.23369 0.50000 1.00000
  Cl2 Cl 0.77495 0.22505 0.00000 1.00000
  Cl3 Cl 0.69602 0.69502 0.68962 1.00000
  Cl4 Cl 0.69502 0.69602 0.31038 1.00000
  Cl5 Cl 0.30498 0.30398 0.31038 1.00000
  Cl6 Cl 0.30398 0.30498 0.68962 1.00000
  Cl7 Cl 0.22505 0.77495 0.00000 1.00000
  Cl8 Cl 0.23369 0.76631 0.50000 1.00000
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