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Ba(Na2Ag)2

Alexandria ALEX

Alex-ID: agm096403365 · Space group: Pm (#6)

Basic Information

Formula
Ba(Na2Ag)2
Alex-ID
agm096403365
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
222.06
ų
Cell a
4.4349
Å
Cell b
5.0426
Å
Cell c
10.2679
Å
α angle
104.74
°
β angle
90.05
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(Na2Ag)2
Ba
1.00 · 14.3%
Na
4.00 · 57.1%
Ag
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0846
eV/atom
Formation energy
-0.0360
eV/atom
Corrected total energy
-13.1531
eV
Raw total energy
-13.1531
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1536
eV
DOS at Fermi level
3.3821
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6186_spg44

Decomposition

BaAg2 Na

Computed at

2025-04-10 22:46:14

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: agm096403365).

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 agm096403365
data_agm096403365
_cell_length_a     4.43492
_cell_length_b     5.04259
_cell_length_c     10.26788
_cell_angle_alpha  104.74408
_cell_angle_beta   90.04580
_cell_angle_gamma  90.01732
_cell_volume       222.06436
_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 0.35834 0.34247 0.03406 1.00000
  Na1 Na 0.35658 0.66906 0.69849 1.00000
  Na2 Na 0.85891 0.94459 0.24197 1.00000
  Na3 Na 0.85700 0.16913 0.69623 1.00000
  Na4 Na 0.85408 0.54157 0.43931 1.00000
  Ag1 Ag 0.85779 0.78474 0.92241 1.00000
  Ag2 Ag 0.35731 0.04844 0.46754 1.00000
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