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Na3AgBi

Alexandria ALEX

Alex-ID: agm003723091 · Space group: Imma (#74)

Basic Information

Formula
Na3AgBi
Alex-ID
agm003723091
Elements
3
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
303.72
ų
Cell a
7.6496
Å
Cell b
7.6496
Å
Cell c
7.6496
Å
α angle
86.30
°
β angle
118.79
°
γ angle
125.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3AgBi
Na
6.00 · 60.0%
Ag
2.00 · 20.0%
Bi
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1808
eV/atom
Formation energy
-0.1211
eV/atom
Corrected total energy
-22.5900
eV
Raw total energy
-22.5900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1270
eV
DOS at Fermi level
3.0139
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5692_spg74

Decomposition

Na3Bi Ag

Computed at

2022-04-16 05:06:06.705271

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: agm003723091).

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 agm003723091
data_agm003723091
_cell_length_a     7.64964
_cell_length_b     7.64964
_cell_length_c     7.64964
_cell_angle_alpha  86.30211
_cell_angle_beta   118.79287
_cell_angle_gamma  125.65131
_cell_volume       303.71740
_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 0.03456 0.26692 0.73500 1.00000
  Na2 Na 0.03456 0.79956 0.26763 1.00000
  Na3 Na 0.53192 0.76692 0.73237 1.00000
  Na4 Na 0.08549 0.28049 0.30500 1.00000
  Na5 Na 0.53192 0.29956 0.26500 1.00000
  Na6 Na 0.97549 0.78049 0.69500 1.00000
  Ag1 Ag 0.53017 0.03038 0.99978 1.00000
  Ag2 Ag 0.03060 0.53039 0.00022 1.00000
  Bi1 Bi 0.56712 0.78093 0.28619 1.00000
  Bi2 Bi 0.49474 0.28093 0.71381 1.00000
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