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Ba3Ag2

Alexandria ALEX

Alex-ID: agm005507787 · Space group: Fdd2 (#43)

Basic Information

Formula
Ba3Ag2
Alex-ID
agm005507787
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
462.71
ų
Cell a
8.9581
Å
Cell b
9.0526
Å
Cell c
8.1938
Å
α angle
62.35
°
β angle
63.53
°
γ angle
54.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Ag2
Ba
6.00 · 60.0%
Ag
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1136
eV/atom
Formation energy
-0.1059
eV/atom
Corrected total energy
-24.0002
eV
Raw total energy
-24.0002
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0237
eV
DOS at Fermi level
9.0636
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_71_spg43

Decomposition

Ba3Ag2

Computed at

2023-03-19 17:24:10.683680

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: agm005507787).

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 agm005507787
data_agm005507787
_cell_length_a     8.95814
_cell_length_b     9.05261
_cell_length_c     8.19377
_cell_angle_alpha  62.35231
_cell_angle_beta   63.52889
_cell_angle_gamma  54.11879
_cell_volume       462.71407
_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 0.40362 0.28077 0.71178 1.00000
  Ba2 Ba 0.60383 0.71178 0.28077 1.00000
  Ba3 Ba 0.96923 0.84638 0.64617 1.00000
  Ba4 Ba 0.53822 0.64617 0.84638 1.00000
  Ba5 Ba 0.93133 0.06867 0.06867 1.00000
  Ba6 Ba 0.18133 0.31867 0.31867 1.00000
  Ag1 Ag 0.26935 0.64460 0.29417 1.00000
  Ag2 Ag 0.79187 0.29417 0.64460 1.00000
  Ag3 Ag 0.60540 0.98065 0.45813 1.00000
  Ag4 Ag 0.95583 0.45813 0.98065 1.00000
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