Navigation

HEAS Data Platform · Materials Science Database

Ba5Ge2I

Alexandria ALEX

Alex-ID: agm005908080 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Ba5Ge2I
Alex-ID
agm005908080
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
678.13
ų
Cell a
8.8644
Å
Cell b
8.8644
Å
Cell c
10.6661
Å
α angle
114.55
°
β angle
114.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5Ge2I
Ba
10.00 · 62.5%
Ge
4.00 · 25.0%
I
2.00 · 12.5%

Energy & Stability

Energy above hull
0.1175
eV/atom
Formation energy
-0.6123
eV/atom
Corrected total energy
-50.5943
eV
Raw total energy
-50.5943
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.7404
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_62_spg140

Decomposition

Ba2Ge Ba3GeI2 Ba

Computed at

2023-08-25 10:15:28

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: agm005908080).

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 agm005908080
data_agm005908080
_cell_length_a     8.86444
_cell_length_b     8.86444
_cell_length_c     10.66609
_cell_angle_alpha  114.55348
_cell_angle_beta   114.55347
_cell_angle_gamma  89.99999
_cell_volume       678.12917
_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 0.53388 0.70093 0.73481 1.00000
  Ba2 Ba 0.79907 0.96612 0.26519 1.00000
  Ba3 Ba 0.00000 0.00000 0.00000 1.00000
  Ba4 Ba 0.50000 0.50000 0.00000 1.00000
  Ba5 Ba 0.20093 0.03388 0.73481 1.00000
  Ba6 Ba 0.70093 0.20093 0.73481 1.00000
  Ba7 Ba 0.03388 0.53388 0.73481 1.00000
  Ba8 Ba 0.29907 0.79907 0.26519 1.00000
  Ba9 Ba 0.96612 0.46612 0.26519 1.00000
  Ba10 Ba 0.46612 0.29907 0.26519 1.00000
  Ge1 Ge 0.11446 0.38554 0.00000 1.00000
  Ge2 Ge 0.61446 0.11446 0.00000 1.00000
  Ge3 Ge 0.38554 0.88554 1.00000 1.00000
  Ge4 Ge 0.88554 0.61446 1.00000 1.00000
  I1 I 0.75000 0.75000 0.50000 1.00000
  I2 I 0.25000 0.25000 0.50000 1.00000
Get direct link