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Ba2Ga2GeSe7

Alexandria ALEX

Alex-ID: agm030385135 · Space group: P-42_1m (#113)

Alexandria Database API

Basic Information

Formula
Ba2Ga2GeSe7
Alex-ID
agm030385135
Elements
4
Sites
24
Space group
P-42_1m (#113)
Crystal system
tetragonal
Volume
763.08
ų
Cell a
10.5382
Å
Cell b
10.5382
Å
Cell c
6.8712
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Ga2GeSe7
Ba
4.00 · 16.7%
Ga
4.00 · 16.7%
Ge
2.00 · 8.3%
Se
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0294
eV/atom
Formation energy
-1.0378
eV/atom
Corrected total energy
-102.8195
eV
Raw total energy
-102.8195
eV

Electronic Structure

Indirect band gap
0.8802
eV
Direct band gap
0.8802
eV
DOS at Fermi level
-0.0998
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_2_spg18

Decomposition

GeSe2 Ba2GeSe4 Ba(GaSe2)2

Computed at

2025-01-02 10:16:22

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: agm030385135).

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 agm030385135
data_agm030385135
_cell_length_a     10.53822
_cell_length_b     10.53822
_cell_length_c     6.87123
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       763.07776
_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 0.84633 0.65367 0.01874 1.00000
  Ba2 Ba 0.65367 0.15367 0.98126 1.00000
  Ba3 Ba 0.15367 0.34633 0.01874 1.00000
  Ba4 Ba 0.34633 0.84633 0.98126 1.00000
  Ga1 Ga 0.35483 0.14517 0.48136 1.00000
  Ga2 Ga 0.14517 0.64517 0.51864 1.00000
  Ga3 Ga 0.64517 0.85483 0.48136 1.00000
  Ga4 Ga 0.85483 0.35483 0.51864 1.00000
  Ge1 Ge 0.50000 0.50000 0.50000 1.00000
  Ge2 Ge 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.35430 0.14570 0.82135 1.00000
  Se2 Se 0.14570 0.64570 0.17865 1.00000
  Se3 Se 0.64570 0.85430 0.82135 1.00000
  Se4 Se 0.85430 0.35430 0.17865 1.00000
  Se5 Se 0.00000 0.50000 0.68286 1.00000
  Se6 Se 0.50000 0.00000 0.31714 1.00000
  Se7 Se 0.33604 0.57462 0.71447 1.00000
  Se8 Se 0.16396 0.07462 0.28553 1.00000
  Se9 Se 0.66396 0.42538 0.71447 1.00000
  Se10 Se 0.83604 0.92538 0.28553 1.00000
  Se11 Se 0.57462 0.66396 0.28553 1.00000
  Se12 Se 0.92538 0.16396 0.71447 1.00000
  Se13 Se 0.42538 0.33604 0.28553 1.00000
  Se14 Se 0.07462 0.83604 0.71447 1.00000
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