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Ba7Na2Ag3

Alexandria ALEX

Alex-ID: agm101218856 · Space group: P1 (#1)

Basic Information

Formula
Ba7Na2Ag3
Alex-ID
agm101218856
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
556.64
ų
Cell a
6.8338
Å
Cell b
8.4598
Å
Cell c
12.9183
Å
α angle
76.34
°
β angle
67.39
°
γ angle
53.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba7Na2Ag3
Ba
7.00 · 58.3%
Na
2.00 · 16.7%
Ag
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0708
eV/atom
Formation energy
-0.0741
eV/atom
Corrected total energy
-25.5397
eV
Raw total energy
-25.5397
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5548
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_841_spg1

Decomposition

Ba5NaAg2 BaNa BaAg

Computed at

2025-05-17 04:00:52

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: agm101218856).

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 agm101218856
data_agm101218856
_cell_length_a     6.83377
_cell_length_b     8.45975
_cell_length_c     12.91827
_cell_angle_alpha  76.34288
_cell_angle_beta   67.38508
_cell_angle_gamma  53.85069
_cell_volume       556.64112
_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 0.57967 0.21289 0.48094 1.00000
  Ba2 Ba 0.32523 0.17142 0.89275 1.00000
  Ba3 Ba 0.06903 0.75900 0.67044 1.00000
  Ba4 Ba 0.87099 0.33009 0.68572 1.00000
  Ba5 Ba 0.26132 0.84173 0.23601 1.00000
  Ba6 Ba 0.55478 0.21640 0.15295 1.00000
  Ba7 Ba 0.77602 0.65432 0.40353 1.00000
  Na1 Na 0.49918 0.65017 0.93049 1.00000
  Na2 Na 0.93596 0.67064 0.04562 1.00000
  Ag1 Ag 0.96897 0.99803 0.89078 1.00000
  Ag2 Ag 0.19178 0.11853 0.42288 1.00000
  Ag3 Ag 0.46706 0.87675 0.68789 1.00000
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