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Ba2NdAg5S6

Alexandria ALEX

Alex-ID: agm020232121 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ba2NdAg5S6
Alex-ID
agm020232121
Elements
4
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
337.94
ų
Cell a
7.3824
Å
Cell b
7.3824
Å
Cell c
11.2922
Å
α angle
85.08
°
β angle
94.92
°
γ angle
146.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2NdAg5S6
Ba
2.00 · 14.3%
Nd
1.00 · 7.1%
Ag
5.00 · 35.7%
S
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3139
eV/atom
Corrected total energy
-66.0336
eV
Raw total energy
-62.0529
eV

Electronic Structure

Indirect band gap
1.2604
eV
Direct band gap
1.4280
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5D6_9_spg12

Decomposition

Ba2NdAg5S6

Computed at

2024-11-27 06:44:32.967688

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: agm020232121).

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 agm020232121
data_agm020232121
_cell_length_a     7.38236
_cell_length_b     7.38236
_cell_length_c     11.29221
_cell_angle_alpha  85.08289
_cell_angle_beta   94.91711
_cell_angle_gamma  146.54113
_cell_volume       337.94116
_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
  Ba1 Ba 0.74740 0.25260 0.79454 1.00000
  Ba2 Ba 0.25260 0.74740 0.20546 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Ag1 Ag 0.98308 0.01692 0.24366 1.00000
  Ag2 Ag 0.01692 0.98308 0.75634 1.00000
  Ag3 Ag 0.64695 0.35305 0.46343 1.00000
  Ag4 Ag 0.35305 0.64695 0.53657 1.00000
  Ag5 Ag 0.00000 0.00000 0.50000 1.00000
  S1 S 0.87076 0.12924 0.04959 1.00000
  S2 S 0.12924 0.87076 0.95041 1.00000
  S3 S 0.84303 0.15697 0.39806 1.00000
  S4 S 0.15697 0.84303 0.60194 1.00000
  S5 S 0.58871 0.41129 0.23912 1.00000
  S6 S 0.41129 0.58871 0.76088 1.00000
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