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Ba3(InAg)4

Alexandria ALEX

Alex-ID: agm005695924 · Space group: P-1 (#2)

Basic Information

Formula
Ba3(InAg)4
Alex-ID
agm005695924
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
340.15
ų
Cell a
4.6148
Å
Cell b
5.1270
Å
Cell c
14.9535
Å
α angle
76.90
°
β angle
81.07
°
γ angle
90.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(InAg)4
Ba
3.00 · 27.3%
In
4.00 · 36.4%
Ag
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0340
eV/atom
Formation energy
-0.2996
eV/atom
Corrected total energy
-31.5476
eV
Raw total energy
-31.5476
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
6.6907
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

BaInAg5 BaAg2 BaIn2

Computed at

2023-06-29 20:04:36.054808

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: agm005695924).

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 agm005695924
data_agm005695924
_cell_length_a     4.61479
_cell_length_b     5.12697
_cell_length_c     14.95347
_cell_angle_alpha  76.90329
_cell_angle_beta   81.07299
_cell_angle_gamma  90.19335
_cell_volume       340.14753
_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 0.15224 0.68027 0.69964 1.00000
  Ba2 Ba 0.84779 0.31975 0.30036 1.00000
  Ba3 Ba 0.00001 0.00001 1.00000 1.00000
  In1 In 0.55352 0.56860 0.89545 1.00000
  In2 In 0.44651 0.43143 0.10455 1.00000
  In3 In 0.29645 0.73163 0.40396 1.00000
  In4 In 0.70357 0.26840 0.59604 1.00000
  Ag1 Ag 0.60116 0.12922 0.80018 1.00000
  Ag2 Ag 0.25385 0.17953 0.49417 1.00000
  Ag3 Ag 0.74618 0.82049 0.50583 1.00000
  Ag4 Ag 0.39886 0.87081 0.19981 1.00000
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