Navigation

HEAS Data Platform · Materials Science Database

Ba3(AgGe)4

Alexandria ALEX

Alex-ID: agm005693425 · Space group: Immm (#71)

Basic Information

Formula
Ba3(AgGe)4
Alex-ID
agm005693425
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
294.03
ų
Cell a
4.7373
Å
Cell b
4.6621
Å
Cell c
13.7191
Å
α angle
80.27
°
β angle
80.05
°
γ angle
89.95
°

Composition

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

Energy & Stability

Energy above hull
0.0385
eV/atom
Formation energy
-0.3715
eV/atom
Corrected total energy
-39.7294
eV
Raw total energy
-39.7294
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
5.3001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

BaAg5 Ba2AgGe3 Ag

Computed at

2023-07-01 23:59:41.231312

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: agm005693425).

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 agm005693425
data_agm005693425
_cell_length_a     4.73734
_cell_length_b     4.66212
_cell_length_c     13.71911
_cell_angle_alpha  80.27415
_cell_angle_beta   80.05135
_cell_angle_gamma  89.94597
_cell_volume       294.03064
_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 0.14977 0.65004 0.70027 1.00000
  Ba2 Ba 0.85026 0.34998 0.29973 1.00000
  Ba3 Ba 0.00001 0.00001 1.00000 1.00000
  Ag1 Ag 0.59716 0.09752 0.80490 1.00000
  Ag2 Ag 0.24859 0.24999 0.50082 1.00000
  Ag3 Ag 0.75144 0.75004 0.49917 1.00000
  Ag4 Ag 0.40287 0.90250 0.19510 1.00000
  Ge1 Ge 0.54777 0.54728 0.90603 1.00000
  Ge2 Ge 0.45225 0.45274 0.09398 1.00000
  Ge3 Ge 0.30221 0.80159 0.39700 1.00000
  Ge4 Ge 0.69783 0.19845 0.60299 1.00000
Get direct link